material

WO3

ID:

mp-510417


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
-2.184 eV

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

Energy Above Hull / Atom
0.001 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
WO3
Band Gap
1.355 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
We have not yet calculated a detailed bandstructure for this material

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%)

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 82 -5 0 0 0
82 129 24 0 0 0
-5 24 141 0 0 0
0 0 0 56 0 0
0 0 0 0 66 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
16.5 -10.9 2.5 0 0 0.0
-10.9 15.2 -3.0 0 0 -0.0
2.5 -3.0 7.7 0 0 0.0
0 0 0 17.8 0 0
0 0 0 0 15.2 0
0.0 -0.0 0.0 0 0 17.9
Shear Modulus GV
54 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
1.55
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mo5(O4F)3 (mp-705844) 0.3536 0.001 3
WO2F (mp-767155) 0.2834 0.019 3
WO2F (mp-767101) 0.2693 0.057 3
WO2F (mp-765195) 0.2292 0.011 3
CaZrF6 (mp-1025456) 0.3632 0.000 3
CoAg3(CN)6 (mp-6573) 0.5151 0.243 4
ErCo(CN)6 (mp-6185) 0.5674 0.041 4
CoH3(CN)6 (mp-570847) 0.7274 0.358 4
CdPd(CN)6 (mp-606650) 0.5378 0.378 4
FeAg3(CN)6 (mp-568663) 0.5304 0.315 4
WO3 (mp-619461) 0.1398 0.001 2
WO3 (mp-636289) 0.1626 0.002 2
WO3 (mp-19342) 0.1205 0.000 2
WO3 (mp-566278) 0.1624 0.000 2
WO3 (mp-19033) 0.1246 0.001 2
Cs2LiCr(CN)6 (mp-540847) 0.6824 0.135 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

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, [...]
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
-7.5096 eV
Corrected Energy
-292.2990 eV
Uncorrected energy = -240.3070 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Composition-based energy adjustment (-4.438 eV/atom x 8.0 atoms) = -35.5040 eV Corrected energy = -292.2990 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)