material

WO3

ID:

mp-19342

DOI:

10.17188/1194348


Tags: Tungsten oxide - beta Krasnogorite high

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
Unknown
Formation Energy / Atom
-2.184 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
6.67 g/cm3

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

Decomposes To
Stable
Band Gap
1.333 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
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 ↑ ↓

  • 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]
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.002 252.5
BN (mp-984) <1 1 1> <1 1 0> 0.012 169.4
BN (mp-984) <0 0 1> <1 1 1> 0.016 103.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.018 296.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.018 296.9
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.019 252.5
GaSe (mp-1943) <0 0 1> <0 1 1> 0.021 252.5
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.023 84.2
Au (mp-81) <1 0 0> <0 0 1> 0.023 296.9
Si (mp-149) <1 1 0> <0 1 1> 0.024 84.2
Al (mp-134) <1 1 0> <0 1 1> 0.024 252.5
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.025 252.5
Ge (mp-32) <1 0 0> <0 0 1> 0.027 296.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 59.4
Si (mp-149) <1 0 0> <0 0 1> 0.029 59.4
C (mp-48) <0 0 1> <0 0 1> 0.029 296.9
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.036 168.3
BN (mp-984) <1 1 0> <0 1 1> 0.039 168.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.040 237.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.040 178.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.041 237.5
Ag (mp-124) <1 0 0> <0 0 1> 0.042 296.9
Cu (mp-30) <1 0 0> <0 0 1> 0.043 118.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.044 296.9
Al (mp-134) <1 0 0> <0 0 1> 0.054 296.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.058 237.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.058 296.9
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.060 252.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.083 296.9
Cu (mp-30) <1 1 0> <0 1 1> 0.084 168.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.097 296.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.110 296.9
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.114 252.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.120 296.9
InSb (mp-20012) <1 1 0> <0 1 1> 0.121 252.5
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.122 84.2
ZnO (mp-2133) <1 1 1> <0 1 1> 0.124 252.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.125 59.4
CdTe (mp-406) <1 1 0> <0 1 1> 0.138 252.5
GaP (mp-2490) <1 1 0> <0 1 1> 0.148 84.2
BN (mp-984) <1 0 0> <0 0 1> 0.160 59.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.160 103.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.167 300.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.167 59.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.181 103.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.201 253.5
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.206 84.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.232 296.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.234 59.4
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.245 252.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 77 -9 0 0 0
77 129 24 0 0 -0
-9 24 141 0 0 0
0 0 0 56 0 0
0 0 0 0 66 0
0 -0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
16.9 -10.6 2.9 0 0 0
-10.6 14.7 -3.2 0 0 0
2.9 -3.2 7.9 0 0 0
0 0 0 17.8 0 0
0 0 0 0 15.2 0
0 0 0 0 0 18.1
Shear Modulus GV
55 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
1.55
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
16
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O W_pv
Final Energy/Atom
-7.5112 eV
Corrected Energy
-292.0206 eV
-292.0206 eV = -240.3577 eV (uncorrected energy) - 34.8080 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50728
  • 50729
  • 50730
  • 50731

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)