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-0.446 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.437 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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
Crystal Systemtrigonal |
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 |
---|---|---|---|
Yb(Ga3Te5)2 (mp-676644) | 0.2161 | 0.000 | 3 |
Ga6SnTe10 (mp-676609) | 0.2305 | 0.002 | 3 |
Ca(Ga3Te5)2 (mp-675750) | 0.1876 | 0.000 | 3 |
Ga6Te10Pb (mp-686076) | 0.1304 | 0.000 | 3 |
Ga6SnTe10 (mp-531948) | 0.1070 | 0.000 | 3 |
Cu3P4Se4Br3 (mp-680446) | 0.7231 | 0.000 | 4 |
Fe3B7IO13 (mp-566623) | 0.7346 | 0.138 | 4 |
Cu2P8Se3I2 (mp-570817) | 0.6969 | 0.000 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.6845 | 0.000 | 4 |
Cu2P8Se3Br2 (mp-683899) | 0.6232 | 0.000 | 4 |
Ga7Te10 (mp-18388) | 0.4847 | 0.000 | 2 |
Ga2Te3 (mp-38970) | 0.6627 | 0.000 | 2 |
In7Te10 (mp-669311) | 0.4635 | 0.000 | 2 |
Al7Te10 (mp-14506) | 0.5337 | 0.008 | 2 |
Ga2Te3 (mp-32580) | 0.6521 | 0.139 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Sn_d Te |
Final Energy/Atom-3.8532 eV |
Corrected Energy-393.0287 eV
-393.0287 eV = -393.0287 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)