material

WO2F

ID:

mp-765195

DOI:

10.17188/1295798


Material Details

Final Magnetic Moment
2.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.314 eV

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

Energy Above Hull / Atom
0.012 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
6.19 g/cm3

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

Decomposes To
W18O49 + WOF3 + WO2
Band Gap
1.636 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 30.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 272.8
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 0.011 320.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 30.3
Mg (mp-153) <1 1 1> <1 0 -1> 0.025 91.5
CaF2 (mp-2741) <1 1 0> <1 1 -1> 0.025 129.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.030 54.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.031 212.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.031 212.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.032 54.9
GaP (mp-2490) <1 1 0> <1 1 -1> 0.033 129.4
GaN (mp-804) <1 1 1> <1 0 -1> 0.063 91.5
Ag (mp-124) <1 0 0> <1 0 -1> 0.068 137.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.069 151.6
Mg (mp-153) <0 0 1> <1 0 0> 0.073 212.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.074 212.2
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.081 265.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.089 151.6
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.095 320.2
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.096 320.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.097 219.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.099 219.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.101 60.6
Ag (mp-124) <1 1 0> <1 1 -1> 0.107 194.1
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.108 137.2
C (mp-48) <1 0 0> <1 1 -1> 0.111 194.1
LiGaO2 (mp-5854) <1 0 1> <1 0 -1> 0.117 45.7
MoSe2 (mp-1634) <1 0 0> <1 1 -1> 0.118 258.8
Au (mp-81) <1 0 0> <1 0 -1> 0.122 137.2
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.127 88.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.127 219.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.134 54.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.137 75.9
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.138 274.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.150 151.6
NdGaO3 (mp-3196) <0 1 0> <1 1 -1> 0.153 129.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.162 219.5
MoSe2 (mp-1634) <1 0 1> <1 1 -1> 0.163 258.8
Si (mp-149) <1 0 0> <1 0 0> 0.175 30.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.188 30.3
Mg (mp-153) <1 1 0> <1 0 1> 0.188 227.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.191 242.5
Au (mp-81) <1 1 0> <1 1 -1> 0.199 194.1
Si (mp-149) <1 1 0> <1 1 -1> 0.207 129.4
GaN (mp-804) <1 0 0> <1 0 0> 0.208 272.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.209 274.4
BN (mp-984) <1 0 0> <1 1 1> 0.211 177.2
CeO2 (mp-20194) <1 1 0> <1 1 -1> 0.216 129.4
Ni (mp-23) <1 0 0> <1 0 0> 0.218 60.6
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.220 285.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 -50 -14 0 6 0
-50 239 156 0 -7 0
-14 156 243 0 -10 0
0 0 0 185 0 -1
6 -7 -10 0 24 0
0 0 0 -1 0 25
Compliance Tensor Sij (10-12Pa-1)
5.7 1.7 -0.8 0 -1.2 0
1.7 7.7 -4.9 0 -0.2 0
-0.8 -4.9 7.3 0 1.7 0
0 0 0 5.4 0 0.2
-1.2 -0.2 1.7 0 42.2 0
0 0 0 0.2 0 40
Shear Modulus GV
85 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
5.50
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K5Au(IO)2 (mp-558332) 0.6679 0.000 4
WO3 (mp-715923) 0.3588 0.001 2
WO3 (mp-636289) 0.3990 0.001 2
WO3 (mp-566278) 0.4059 0.000 2
WO3 (mp-19342) 0.3935 0.000 2
WO3 (mp-19283) 0.3865 0.000 2
TeWO6 (mvc-5676) 0.4676 0.049 3
ReWO6 (mvc-5744) 0.4586 0.022 3
TaO2F (mp-33997) 0.4066 0.086 3
TiOF2 (mp-37473) 0.4066 0.077 3
WO2F (mp-767101) 0.4486 0.014 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+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
-6.9383 eV
Corrected Energy
-67.0175 eV
-67.0175 eV = -55.5064 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

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)