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 OrderingNM |
Formation Energy / Atom-0.148 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 Gap0.138 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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Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 39 | 40 | 0 | 0 | 0 |
39 | 77 | 40 | 0 | 0 | 0 |
40 | 40 | 80 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.8 | -6.6 | -6.7 | 0 | 0 | 0.0 |
-6.6 | 19.8 | -6.7 | 0 | 0 | -0.0 |
-6.7 | -6.7 | 19.3 | 0 | 0 | 0 |
0 | 0 | 0 | 30.9 | 0 | 0 |
0 | 0 | 0 | 0 | 30.9 | 0 |
0.0 | -0.0 | 0.0 | 0 | 0 | 38.2 |
Shear Modulus GV26 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2FeS2 (mp-756348) | 0.7298 | 0.318 | 3 |
Li5InO4 (mp-753783) | 0.7136 | 0.054 | 3 |
CaSnS3 (mp-866565) | 0.7175 | 0.235 | 3 |
NaNbO3 (mp-1078295) | 0.7445 | 0.000 | 3 |
BiSbO3 (mp-755382) | 0.7445 | 0.086 | 3 |
Zn3As2 (mp-568240) | 0.1159 | 0.001 | 2 |
Cd3As2 (mp-570634) | 0.1897 | 0.000 | 2 |
Cd3As2 (mp-1372) | 0.2125 | 0.002 | 2 |
Zn3P2 (mp-2071) | 0.1568 | 0.000 | 2 |
Zn3As2 (mp-15700) | 0.1111 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As |
Final Energy/Atom-2.7675 eV |
Corrected Energy-442.8028 eV
-442.8028 eV = -442.8028 eV (uncorrected energy)
|
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)