material

WOF4

ID:

mp-752955


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
NM
Formation Energy / Atom
-2.685 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
4.412 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

Electronic Structure

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:
  • 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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-2.89625 0.02850 0.02850 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00209 0.01086
0.00000 0.00000 0.00000 0.00000 0.01086 -0.00209
Piezoelectric Modulus ‖eijmax
2.89653 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.12 0.00 -0.00
0.00 2.14 0.00
-0.00 0.00 2.14
Dielectric Tensor εij (total)
8.14 0.00 -0.00
0.00 2.99 0.00
-0.00 0.00 2.99
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.47
Polycrystalline dielectric constant εpoly
(total)
4.71
Refractive Index n
1.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiKrF7 (mp-30012) 0.5613 0.000 3
SbCl3F2 (mp-29391) 0.5329 0.000 3
ReNCl4 (mp-568100) 0.5789 0.036 3
SbCl3F2 (mp-560748) 0.5658 0.004 3
WCl4O (mp-32541) 0.5967 0.155 3
ReC5ClO5 (mp-648163) 0.6029 0.177 4
CSNF5 (mp-556223) 0.5958 0.379 4
Rb2Mn(Cl2O)2 (mp-1078743) 0.5997 0.333 4
Cs2Mn(Cl2O)2 (mp-1080610) 0.5412 0.326 4
SbMoOF9 (mp-567264) 0.6324 0.000 4
TaF5 (mp-561197) 0.5860 0.000 2
MoF5 (mp-555649) 0.6363 0.000 2
UF5 (mp-1852) 0.7043 0.000 2
NbF5 (mp-18687) 0.5825 0.000 2
MoF5 (mp-608126) 0.6345 0.000 2
Sb2RuC6(OF2)6 (mp-6891) 0.6885 0.091 5
Sb2OsC6(OF2)6 (mp-6880) 0.6878 0.078 5
HgSb4C2(OF11)2 (mp-556903) 0.7414 0.080 5
GeW2C10(BrO5)2 (mp-704542) 0.7469 0.489 5
FeSb2C6(OF2)6 (mp-19466) 0.7018 0.304 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O F
Final Energy/Atom
-5.7811 eV
Corrected Energy
-41.6594 eV
Uncorrected energy = -34.6864 eV Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV Corrected energy = -41.6594 eV

Detailed input parameters and outputs for all calculations


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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)