material

SeOF2

ID:

mp-27367

DOI:

10.17188/1201584


Tags: Selenium(IV) oxide fluoride

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.790 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
4.083 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

Band Structure

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

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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 4
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 0 267
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O F Se
Final Energy/Atom
-4.4306 eV
Corrected Energy
-73.6991 eV
-73.6991 eV = -70.8900 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12110

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)