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-0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnSb + Zn |
Band Gap0.478 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 |
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 |
|---|---|---|---|
| Li5MnO3F (mp-763434) | 0.5900 | 0.075 | 4 |
| Li7Co(OF)3 (mp-763913) | 0.6879 | 0.099 | 4 |
| Li7Mn(OF)3 (mp-764343) | 0.6157 | 0.086 | 4 |
| Li7VO5F (mp-764775) | 0.6571 | 0.067 | 4 |
| Li6FeO4F (mp-779924) | 0.6882 | 0.094 | 4 |
| Te16Rh11 (mp-684869) | 0.7285 | 0.239 | 2 |
| Na3GaS3 (mp-561130) | 0.6506 | 0.000 | 3 |
| Pr3S3N (mp-558940) | 0.6974 | 0.000 | 3 |
| La3S3N (mp-555129) | 0.6828 | 0.000 | 3 |
| Ce3S3N (mp-543033) | 0.6568 | 0.000 | 3 |
| Li5FeO4 (mp-780192) | 0.6621 | 0.047 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Zn Sb |
Final Energy/Atom-2.5215 eV |
Corrected Energy-231.9811 eV
-231.9811 eV = -231.9811 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)