material

SeOF2

ID:

mp-27367

DOI:

10.17188/1201584


Tags: High pressure experimental phase

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
Non-magnetic
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbMoIO6 (mp-568192) 0.6523 0.000 4
YbSeO3F (mp-553963) 0.7054 0.037 4
KMoIO6 (mp-567002) 0.7110 0.000 4
BaMoSeO6 (mp-566189) 0.6254 0.013 4
K2MoSeO6 (mp-566249) 0.7171 0.000 4
CrO3 (mvc-13134) 0.5623 0.187 2
SbBr3 (mp-27399) 0.6923 0.000 2
I2O5 (mp-23261) 0.7180 0.000 2
XeO3 (mp-562054) 0.5728 0.943 2
Gd(IO3)3 (mp-510661) 0.6105 0.000 3
PbSe2O5 (mp-662535) 0.5240 0.000 3
BrO2F (mp-36262) 0.5979 0.000 3
Bi(IO3)3 (mp-31259) 0.6127 0.000 3
Ho(IO3)3 (mp-683980) 0.6406 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)