mp-27367: SeOF2 (orthorhombic, Pca2

material

SeOF₂

ID:

mp-27367

DOI:

10.17188/1201584

BibTeX Citation

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Compositional Phase Diagram
Aqueous Stability (Pourbaix)

Material Details

Final Magnetic Moment

0.000 μ_B

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering

Formation Energy / Atom

-1.793 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom

0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density

3.07 g/cm³

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To

Stable

Band Gap

4.095 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin

Pca2₁ [29]

Hall

P 2c 2ac

Point Group

mm2

Crystal System

orthorhombic

Electronic Structure

Topological data for ICSD ID 12110 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
WSe₂ (mp-1821)	<1 1 1>	<0 1 1>	0.001	174.7
YVO₄ (mp-19133)	<1 0 0>	<0 0 1>	0.001	183.5
CaF₂ (mp-2741)	<1 1 1>	<0 1 0>	0.001	316.3
CaCO₃ (mp-3953)	<1 0 0>	<0 1 1>	0.001	174.7
SiO₂ (mp-6930)	<0 0 1>	<0 1 1>	0.002	174.7
TbScO₃ (mp-31119)	<0 0 1>	<0 0 1>	0.002	220.2
GaN (mp-804)	<0 0 1>	<0 1 1>	0.002	116.4
WSe₂ (mp-1821)	<1 1 0>	<0 1 1>	0.002	174.7
GaP (mp-2490)	<1 1 1>	<0 1 0>	0.002	316.3
BN (mp-984)	<0 0 1>	<0 1 1>	0.002	174.7
NdGaO₃ (mp-3196)	<0 1 0>	<1 0 0>	0.002	298.4
LiAlO₂ (mp-3427)	<1 0 0>	<1 0 0>	0.002	99.5
TeO₂ (mp-2125)	<1 0 1>	<0 1 1>	0.002	232.9
WS₂ (mp-224)	<1 0 1>	<0 0 1>	0.002	183.5
Al₂O₃ (mp-1143)	<1 0 0>	<0 1 0>	0.003	316.3
C (mp-48)	<1 1 0>	<1 1 0>	0.003	67.2
MgAl₂O₄ (mp-3536)	<1 1 1>	<0 1 1>	0.004	116.4
SiC (mp-11714)	<1 0 0>	<1 0 0>	0.004	248.7
LiF (mp-1138)	<1 1 1>	<0 1 1>	0.004	58.2
Ni (mp-23)	<1 1 0>	<0 1 1>	0.005	174.7
Te₂W (mp-22693)	<0 0 1>	<0 0 1>	0.006	110.1
CdWO₄ (mp-19387)	<1 1 0>	<0 0 1>	0.007	330.4
SrTiO₃ (mp-4651)	<0 0 1>	<1 0 0>	0.008	248.7
WSe₂ (mp-1821)	<0 0 1>	<0 1 1>	0.008	58.2
MoSe₂ (mp-1634)	<0 0 1>	<0 1 1>	0.008	58.2
Al (mp-134)	<1 1 0>	<0 1 1>	0.009	116.4
NdGaO₃ (mp-3196)	<1 1 1>	<0 1 0>	0.009	135.6
GaSe (mp-1943)	<0 0 1>	<0 1 1>	0.009	174.7
Mg (mp-153)	<1 0 1>	<1 0 0>	0.009	149.2
Te₂W (mp-22693)	<1 0 1>	<1 0 0>	0.009	99.5
WS₂ (mp-224)	<0 0 1>	<1 0 0>	0.009	248.7
MoS₂ (mp-1434)	<0 0 1>	<1 0 0>	0.009	248.7
Si (mp-149)	<1 1 0>	<1 0 0>	0.010	298.4
CdWO₄ (mp-19387)	<0 1 0>	<0 0 1>	0.010	293.7
CaCO₃ (mp-3953)	<0 0 1>	<0 1 1>	0.010	174.7
CeO₂ (mp-20194)	<1 1 0>	<1 0 0>	0.010	298.4
AlN (mp-661)	<1 1 1>	<0 1 0>	0.010	225.9
GaP (mp-2490)	<1 1 0>	<1 0 0>	0.010	298.4
BaF₂ (mp-1029)	<1 0 0>	<1 0 0>	0.011	198.9
LiF (mp-1138)	<1 1 0>	<0 1 1>	0.011	116.4
C (mp-66)	<1 1 1>	<0 1 1>	0.012	174.7
KCl (mp-23193)	<1 0 0>	<1 0 1>	0.012	123.6
Mg (mp-153)	<0 0 1>	<1 0 0>	0.013	248.7
AlN (mp-661)	<1 0 1>	<0 1 0>	0.013	90.4
CdS (mp-672)	<1 0 1>	<1 0 0>	0.013	99.5
MoSe₂ (mp-1634)	<1 1 0>	<0 1 0>	0.013	90.4
KTaO₃ (mp-3614)	<1 1 0>	<0 1 1>	0.013	116.4
CaF₂ (mp-2741)	<1 1 0>	<1 0 0>	0.013	298.4
Si (mp-149)	<1 1 1>	<0 1 0>	0.015	316.3
DyScO₃ (mp-31120)	<1 0 1>	<0 0 1>	0.016	110.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Stiffness Tensor Cij (GPa)
16	3	6	0	0	0
3	13	3	0	0	0
6	3	14	0	0	0
0	0	0	4	0	0
0	0	0	0	8	0
0	0	0	0	0	3

Compliance Tensor Sij (10^-12Pa^-1)
78.4	-8.2	-33.3	0	0	0
-8.2	80.3	-14.8	0	0	0
-33.3	-14.8	88.6	0	0	0
0	0	0	274.9	0	0
0	0	0	0	128.6	0
0	0	0	0	0	290.7

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.57629	-0.09480	0.13849	0.00000	0.00000
0.00000	0.00000	0.00000	0.00000	0.00771
0.00000	0.00000	0.00000	0.12974	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.60023 C/m²

Crystallographic Direction v_max
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
2.52	0.00	0.00
0.00	2.30	0.00
0.00	0.00	2.51

Dielectric Tensor ε_ij (total)
4.56	0.00	0.00
0.00	3.80	0.00
0.00	0.00	4.17

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

2.44

Polycrystalline dielectric constant ε_poly
(total)

4.18

Refractive Index n

1.56

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
TlGeF₃ (mp-998712)	0.4685	0.028	3
NaClO₃ (mp-630949)	0.4814	0.615	3
PHF₂ (mp-24064)	0.4652	0.115	3
BrO₂F (mp-36262)	0.3885	0.000	3
TlHO (mp-626647)	0.4867	0.033	3
KNOF₂ (mp-647102)	0.6787	0.000	4
LaNiSnH (mp-510577)	0.6808	0.000	4
PrNiSnH (mp-510579)	0.6917	0.000	4
MoSCl₇O (mp-699535)	0.6873	0.206	4
BaHClO (mp-24565)	0.5598	0.000	4
SbBr₃ (mp-27399)	0.4187	0.000	2
PI₃ (mp-27529)	0.4556	0.000	2
XeO₃ (mp-562054)	0.3389	0.945	2
SbBr₃ (mp-570005)	0.4400	0.000	2
SbCl₃ (mp-22872)	0.4901	0.000	2

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Se O F	Final Energy/Atom -4.4382 eV
Corrected Energy -77.4558 eV How do we arrive at this value? Uncorrected energy = -71.0118 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV Corrected energy = -77.4558 eV Definitions of corrections

Energy Corrections

For more detail, pelase see the Total Energy Adjustments section of our Calculations Guide.

MP2020 anion correction (oxide)

Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms)

MP2020 anion correction (F)

Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms)

Detailed input parameters and outputs for all calculations

Why the bold text and icons?

Tasks (calculations) with bold text have the lowest final energy per atom output amongst all tasks with the same task type for this material. These "blessed" tasks are used for higher-level analysis. The VASP user-specific input and output files for these "blessed" tasks can be downloaded from NOMAD. NOMAD is an open material science data sharing platform following FAIR principles. Researcher can upload and download CC-BY licensed files from all important computational materials-science codes.

Show JSON History Show BibTex Citation Download BibTex Citation

JSON History

BibTex Citation

ICSD IDs

12110

Submitted by

Materials Project

User remarks:

Selenium(IV) oxide fluoride

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

Shear Modulus G_V 5 GPa	Bulk Modulus K_V 8 GPa
Shear Modulus G_R 5 GPa	Bulk Modulus K_R 7 GPa
Shear Modulus G_VRH 5 GPa	Bulk Modulus K_VRH 7 GPa
Elastic Anisotropy 0.55	Poisson's Ratio 0.24

mp-27367: SeOF2 (orthorhombic, Pca2_1, 29) (2024)

material

SeOF2

ID:

mp-27367

DOI:

10.17188/1201584

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (oxide)

MP2020 anion correction (F)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

References

SeOF₂

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)