material

WOF4

ID:

mp-753704


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
-2.627 eV

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

Energy Above Hull / Atom
0.057 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
4.56 g/cm3

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

Decomposes To
WOF4
Band Gap
4.891 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
Cu (mp-30) <1 1 0> <1 0 0> 0.000 240.2
CdS (mp-672) <1 1 1> <0 1 0> 0.000 104.4
ZnO (mp-2133) <1 0 1> <0 1 0> 0.002 139.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.002 223.7
LiF (mp-1138) <1 0 0> <1 0 -1> 0.003 234.4
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.003 221.0
Ge (mp-32) <1 0 0> <1 0 -1> 0.003 234.4
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.004 264.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.004 276.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.004 351.6
YAlO3 (mp-3792) <0 1 0> <1 0 -1> 0.005 234.4
TePb (mp-19717) <1 1 0> <0 1 0> 0.005 243.6
Cu (mp-30) <1 0 0> <0 1 0> 0.005 104.4
GaAs (mp-2534) <1 0 0> <1 0 -1> 0.005 234.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.005 151.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.006 287.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.006 160.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.006 320.3
TePb (mp-19717) <1 0 0> <1 1 1> 0.006 303.6
Al2O3 (mp-1143) <1 0 1> <1 -1 -1> 0.006 330.5
SiC (mp-8062) <1 1 1> <1 0 -1> 0.006 234.4
AlN (mp-661) <1 0 0> <0 1 1> 0.006 158.6
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.007 234.4
Ni (mp-23) <1 1 1> <0 1 0> 0.007 278.4
Au (mp-81) <1 0 0> <0 0 1> 0.007 191.8
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.007 211.5
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.008 158.6
ZnO (mp-2133) <1 1 0> <0 1 1> 0.008 211.5
WS2 (mp-224) <1 0 1> <1 0 1> 0.008 276.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.008 95.9
LaAlO3 (mp-2920) <1 1 0> <1 1 -1> 0.008 123.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.009 127.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.009 160.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 223.7
Ag (mp-124) <1 0 0> <0 0 1> 0.009 191.8
BN (mp-984) <1 1 0> <0 1 -1> 0.009 204.3
LiAlO2 (mp-3427) <1 0 0> <1 -1 0> 0.010 130.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.010 280.3
CdS (mp-672) <1 1 0> <1 -1 0> 0.010 346.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.010 200.2
Cu (mp-30) <1 1 1> <1 0 1> 0.010 276.2
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.010 211.5
GaTe (mp-542812) <1 1 0> <0 0 1> 0.011 191.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.011 127.8
CdS (mp-672) <1 0 1> <1 0 0> 0.011 160.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.012 183.7
BN (mp-984) <1 0 1> <0 1 1> 0.012 158.6
GaN (mp-804) <1 0 0> <1 0 -1> 0.012 187.5
CdS (mp-672) <1 0 0> <0 1 -1> 0.012 204.3
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.012 276.2
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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
WOF4 (mp-767129) 0.2029 0.056 3
WOF4 (mp-766879) 0.1996 0.059 3
MoOF4 (mp-504575) 0.2906 0.000 3
ReOF4 (mp-622116) 0.3051 0.000 3
WOF4 (mp-765209) 0.2968 0.047 3
B5PH4Cl (mp-758806) 0.6206 0.027 4
K2OsNCl5 (mp-640057) 0.6406 0.045 4
OsXe(O2F3)2 (mp-559268) 0.6537 0.161 4
KVOF4 (mp-566952) 0.4629 0.000 4
BaVOF4 (mp-566751) 0.6473 0.000 4
Yb2C3 (mp-9546) 0.6987 0.000 2
IF7 (mp-685157) 0.6048 0.217 2
BrF5 (mp-27987) 0.5468 0.000 2
VF5 (mvc-3749) 0.6715 0.032 2
VF5 (mp-766786) 0.5034 0.037 2
CsTcNClO4 (mp-556752) 0.7157 0.828 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
-5.7237 eV
Corrected Energy
-82.6310 eV
Uncorrected energy = -68.6850 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV Corrected energy = -82.6310 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)