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-0.331 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.028 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <0 1 0> | 154.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 154.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 154.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 154.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 154.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 154.0 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 154.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 154.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K10In5Sb9 (mp-582813) | 0.7241 | 0.000 | 3 |
Mg5Si9 (mp-1075612) | 0.6502 | 0.234 | 2 |
Mg5Si9 (mp-1075638) | 0.5997 | 0.240 | 2 |
Mg5Si9 (mp-1075620) | 0.6665 | 0.240 | 2 |
Mg5Si9 (mp-1075684) | 0.6657 | 0.258 | 2 |
Mg5Si9 (mp-1075779) | 0.5692 | 0.268 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv In_d Bi |
Final Energy/Atom-2.7821 eV |
Corrected Energy-144.6703 eV
-144.6703 eV = -144.6703 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)