material

WOF4

ID:

mp-765135

DOI:

10.17188/1295744


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
-2.693 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
4.53 g/cm3

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

Decomposes To
Stable
Band Gap
4.409 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
I4 [79]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.001 257.3
Ge (mp-32) <1 1 0> <1 0 1> 0.001 234.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.001 257.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.002 205.8
C (mp-66) <1 0 0> <0 0 1> 0.002 51.5
BN (mp-984) <1 0 1> <1 1 1> 0.002 260.4
GaAs (mp-2534) <1 1 0> <1 0 1> 0.003 234.7
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.003 176.0
ZnO (mp-2133) <0 0 1> <1 0 1> 0.003 234.7
Ag (mp-124) <1 1 1> <1 1 0> 0.004 119.6
Au (mp-81) <1 1 1> <1 1 0> 0.004 119.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.004 154.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.004 234.7
SiC (mp-8062) <1 1 1> <1 0 1> 0.005 234.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.006 257.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.007 257.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.007 279.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.007 279.1
C (mp-48) <1 1 1> <1 0 1> 0.007 234.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.007 253.7
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.008 65.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.009 51.5
WS2 (mp-224) <1 1 1> <1 0 1> 0.009 234.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.009 197.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.010 197.4
Cu (mp-30) <1 0 0> <0 0 1> 0.010 51.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.011 257.3
Mg (mp-153) <0 0 1> <1 0 1> 0.011 234.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.011 281.9
AlN (mp-661) <0 0 1> <1 1 1> 0.012 260.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.012 154.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 308.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 308.7
InP (mp-20351) <1 1 1> <0 0 1> 0.013 308.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.014 279.1
CdS (mp-672) <0 0 1> <0 0 1> 0.014 154.4
BN (mp-984) <1 0 0> <0 0 1> 0.014 154.4
WS2 (mp-224) <1 1 0> <1 0 1> 0.014 234.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.017 257.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.018 308.7
C (mp-48) <1 0 0> <1 0 0> 0.018 310.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.019 154.4
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.019 293.4
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.020 176.0
AlN (mp-661) <1 0 1> <1 0 0> 0.020 253.7
Si (mp-149) <1 1 0> <1 0 1> 0.020 293.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.020 225.6
BN (mp-984) <1 1 1> <1 0 1> 0.021 234.7
GaN (mp-804) <0 0 1> <1 0 0> 0.021 281.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.021 358.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 4 4 0 0 -0
4 9 5 0 0 -0
4 5 9 -0 0 0
-0 0 -0 5 -0 0
0 0 0 -0 6 0
-0 -0 0 0 -0 6
Compliance Tensor Sij (10-12Pa-1)
8 -2.3 -2.3 0 0 0
-2.3 192.8 -120.8 -16.8 0 0
-2.3 -120.8 192.8 16.8 0 0
0 -16.8 16.8 194.6 0 0
0 0 0 0 168 0
0 0 0 0 0 168
Shear Modulus GV
12 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
11.55
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00209 0.01086 0.00000
0.00000 0.00000 0.00000 0.01086 -0.00209 0.00000
0.02850 0.02850 -2.89625 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.89625 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
78
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O F
Final Energy/Atom
-5.7804 eV
Corrected Energy
-39.7357 eV
-39.7357 eV = -34.6824 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)