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-0.664 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.132 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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 |
---|---|---|---|
Na4Ni2O5 (mp-780118) | 0.5624 | 0.213 | 3 |
Na4Co2O5 (mp-779871) | 0.5898 | 0.227 | 3 |
Ca7GeN6 (mp-570555) | 0.5582 | 0.014 | 3 |
Na4Fe2O5 (mp-19396) | 0.5762 | 0.756 | 3 |
Li5BO4 (mp-768966) | 0.5796 | 0.066 | 3 |
KNa2GaO3 (mp-17785) | 0.6101 | 0.000 | 4 |
SnHg6(As2Br3)2 (mp-567185) | 0.2035 | 0.000 | 4 |
SrCa2WN4 (mp-567568) | 0.5629 | 0.000 | 4 |
Rb3NaPbO4 (mp-554584) | 0.5981 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.6255 | 0.051 | 4 |
In4Te3 (mp-617281) | 0.6336 | 0.000 | 2 |
MgSi2 (mp-1073268) | 0.6559 | 0.194 | 2 |
Li3P7 (mp-28336) | 0.6858 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.7042 | 0.027 | 2 |
Tl4S3 (mp-2753) | 0.6985 | 0.009 | 2 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7289 | 0.319 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6622 | 0.120 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5901 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Hg P Cl |
Final Energy/Atom-2.7224 eV |
Corrected Energy-199.8591 eV
Uncorrected energy = -185.1231 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -199.8591 eV
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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)