material

WO3

ID:

mp-18773

DOI:

10.17188/1193469


Tags: Tungsten oxide - alpha Tungsten oxide

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
6.72 g/cm3

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

Decomposes To
WO3
Band Gap
1.332 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
P4/ncc [130]
Hall
P 4ab 2n 1ab
Point Group
4/mmm
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%)

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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 146.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 264.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 264.2
Cu (mp-30) <1 0 0> <0 0 1> 0.001 117.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.004 146.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.004 211.4
Ge (mp-32) <1 0 0> <0 0 1> 0.008 264.2
BN (mp-984) <1 1 1> <1 0 0> 0.010 169.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.016 146.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.017 211.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.028 264.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.033 264.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.035 84.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.038 323.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.041 146.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.044 29.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.053 42.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.059 146.8
BN (mp-984) <0 0 1> <1 0 1> 0.063 103.0
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.064 308.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.065 154.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.067 323.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.070 308.9
Mg (mp-153) <1 0 1> <0 0 1> 0.077 323.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.079 234.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.083 146.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.083 29.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.087 253.7
Si (mp-149) <1 0 0> <0 0 1> 0.088 29.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.094 264.2
Te2W (mp-22693) <0 1 0> <1 1 1> 0.096 266.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.107 308.9
Si (mp-149) <1 1 0> <1 0 0> 0.109 42.3
C (mp-66) <1 0 0> <0 0 1> 0.110 117.4
C (mp-48) <1 1 0> <1 0 0> 0.111 169.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.111 42.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.114 88.1
AlN (mp-661) <0 0 1> <1 0 1> 0.115 51.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.120 169.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.124 211.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.126 146.8
InSb (mp-20012) <1 1 1> <1 0 1> 0.126 154.4
Cu (mp-30) <1 1 1> <1 0 0> 0.129 338.3
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.133 266.5
CdTe (mp-406) <1 1 1> <1 0 1> 0.141 154.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.145 42.3
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.146 51.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.150 308.9
BN (mp-984) <1 1 0> <1 0 0> 0.154 169.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.156 234.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 -11 29 0 0 0
-11 125 29 0 0 0
29 29 237 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 262
Compliance Tensor Sij (10-12Pa-1)
8.4 1 -1.2 0 0 0
1 8.4 -1.2 0 0 0
-1.2 -1.2 4.5 0 0 0
0 0 0 18.9 0 0
0 0 0 0 18.9 0
0 0 0 0 0 3.8
Shear Modulus GV
103 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
2.58
Poisson's Ratio
0.01

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O W_pv
Final Energy/Atom
-7.5109 eV
Corrected Energy
-146.0066 eV
-146.0066 eV = -120.1751 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50732
  • 50733
  • 88366

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)