material

WO3
ID:

mp-715923
DOI:

10.17188/1287075

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
-2.183 eV

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

Energy Above Hull / Atom
0.002 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
6.68 g/cm3

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

Decomposes To
WO3
Band Gap
1.170 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 253.1
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.004 266.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.007 29.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.007 313.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.007 42.2
Si (mp-149) <1 0 0> <0 0 1> 0.009 29.8
Si (mp-149) <1 1 0> <1 1 0> 0.010 42.2
Al (mp-134) <1 1 0> <1 1 0> 0.010 253.1
SiC (mp-7631) <1 0 1> <0 1 0> 0.017 238.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.023 194.0
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.028 134.2
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.032 283.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.036 210.9
BN (mp-984) <1 1 0> <1 1 0> 0.039 168.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.040 134.2
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.040 283.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.051 126.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.052 223.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.073 223.9
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.092 233.3
Ge (mp-32) <1 0 0> <1 1 1> 0.112 134.2
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.117 266.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.128 223.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.132 164.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.142 126.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.144 126.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.153 313.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.158 253.7
LaF3 (mp-905) <1 0 0> <1 1 1> 0.159 268.5
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.172 283.6
Si (mp-149) <1 1 1> <0 1 0> 0.181 208.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.184 119.2
GaP (mp-2490) <1 1 1> <0 1 0> 0.186 208.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.189 164.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.190 208.6
Cu (mp-30) <1 0 0> <0 1 0> 0.204 119.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.220 126.5
GaAs (mp-2534) <1 0 0> <1 1 1> 0.227 134.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.249 84.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.256 328.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.266 149.2
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.268 208.6
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.278 298.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.286 42.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.299 126.5
C (mp-48) <1 0 0> <0 1 1> 0.303 133.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.306 29.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.316 42.2
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.319 134.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.329 253.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
287 113 84 0 0 0
113 541 31 0 0 0
84 31 566 0 0 0
0 0 0 68 0 0
0 0 0 0 61 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
4.0 -0.8 -0.5 0.0 0 0
-0.8 2.0 0.0 -0.0 0 0
-0.5 0.0 1.8 -0.0 0 0
0.0 -0.0 -0.0 14.6 0 0
0 0 0 0 16.3 0
0 0 0 0 0 15.4
Shear Modulus GV
117 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
1.89
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ReWO6 (mvc-5744) 0.1465 0.022 3
TiOF2 (mp-37473) 0.1710 0.079 3
TeWO6 (mvc-5676) 0.1599 0.059 3
ZrCrF6 (mp-555506) 0.1808 0.053 3
ZrCrF6 (mp-608307) 0.1807 0.053 3
CoAg3(CN)6 (mp-6573) 0.5913 0.243 4
ErCo(CN)6 (mp-6185) 0.6636 0.041 4
CdPd(CN)6 (mp-606650) 0.5736 0.378 4
FeAg3(CN)6 (mp-568663) 0.6004 0.315 4
CoF3 (mp-559435) 0.1670 0.005 2
FeF3 (mp-558852) 0.1560 0.011 2
CoF3 (mp-603815) 0.1692 0.005 2
AlF3 (mp-8039) 0.1737 0.001 2
FeF3 (mp-603849) 0.1597 0.011 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.apcatb.2009.11.003
Two kinds of WO3 powders (referred to as WO3(PA) and WO3(C)) were prepared from W metal and H2O2. W metal powder (0.0226mol, Araido Material Co.) was completely dissolved in aqueous H2O2 (0.507mol, [...]
10.1016/j.cattod.2012.02.027
Two different procedures were used for preparation of hydrated zirconia. According to procedure 1, hydrated zirconia (denoted as HZ-1) was prepared by hydrolysis of 0.3M solution of zirconyl chloride [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition WO3.

Text computed by synthesisproject.org.

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
Final Energy/Atom
-7.5088 eV
Corrected Energy
-73.0683 eV
Uncorrected energy = -60.0703 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV Corrected energy = -73.0683 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)