Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.076 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 MauguinP42/nbc [133] |
HallP 4n 2c 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2TeWO6 (mvc-6433) | 0.7247 | 0.179 | 4 |
| Zn2CoWO6 (mvc-6162) | 0.7450 | 0.065 | 4 |
| Cd3As2 (mp-570634) | 0.2370 | 0.001 | 2 |
| Zn3As2 (mp-15700) | 0.1326 | 0.001 | 2 |
| Zn3P2 (mp-2071) | 0.1639 | 0.000 | 2 |
| Zn3As2 (mp-568240) | 0.1344 | 0.003 | 2 |
| Cd3As2 (mp-1372) | 0.1917 | 0.000 | 2 |
| MgW2O5 (mvc-8374) | 0.7054 | 0.440 | 3 |
| ZnW2O5 (mvc-8379) | 0.7441 | 0.452 | 3 |
| In2(TeO3)3 (mp-28091) | 0.7095 | 0.000 | 3 |
| TiBi2O5 (mp-755121) | 0.7149 | 0.092 | 3 |
| Ba4Ta2O9 (mp-769394) | 0.7437 | 0.039 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points1 |
U Values-- |
PseudopotentialsVASP PAW: Zn As |
Final Energy/Atom-2.7683 eV |
Corrected Energy-442.9302 eV
-442.9302 eV = -442.9302 eV (uncorrected energy)
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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)