material
W9O13
ID:
mvc-2899
DOI:
10.17188/1320318
Final Magnetic Moment21.730 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.015 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.787 eVThe 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. |
Density8.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO2 + W |
Band Gap0.000 eVIn 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. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 209.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 299.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 293.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 314.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 209.9 |
| GaN (mp-804) | <1 0 0> | <0 1 -1> | 119.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 167.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 209.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 272.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 230.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 146.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 272.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 230.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 356.8 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 299.8 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 230.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 173.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 293.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 146.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 239.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 230.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 335.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.9 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 272.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 230.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 314.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 188.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 335.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 230.8 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 179.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 188.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 314.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 230.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 293.8 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 251.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.9 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 188.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 188.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 230.9 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.9 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 272.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 188.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 288.5 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 288.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 272.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 335.8 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 272.9 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZnTe2O5 (mp-779552) | 0.7159 | 0.018 | 3 |
| NiTe2O5 (mp-540821) | 0.7129 | 0.007 | 3 |
| CoTe2O5 (mp-781595) | 0.6847 | 0.012 | 3 |
| LiV2(OF)3 (mp-779825) | 0.7170 | 0.098 | 4 |
| LiV2OF5 (mp-778861) | 0.7426 | 0.057 | 4 |
| AlCo(WO4)2 (mvc-643) | 0.7290 | 0.126 | 4 |
| V2O3 (mvc-846) | 0.6936 | 0.235 | 2 |
| Ti9O13 (mvc-1923) | 0.7124 | 0.143 | 2 |
| V5O7 (mvc-2547) | 0.7427 | 0.206 | 2 |
| Bi2O3 (mvc-392) | 0.6724 | 0.179 | 2 |
| Ti2O3 (mvc-379) | 0.7395 | 0.131 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.0378 eV |
Corrected Energy-203.1205 eV
-203.1205 eV = -154.8317 eV (uncorrected energy) - 39.1590 eV (MP Advanced Correction) - 9.1298 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)