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-0.742 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.070 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 154.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 154.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 154.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 154.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 154.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 154.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 154.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 154.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 154.6 |
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 |
---|---|---|---|
Li2TeO3 (mp-865750) | 0.5296 | 0.006 | 3 |
In4SnSe4 (mp-628768) | 0.2339 | 0.000 | 3 |
Ga4GeS4 (mp-531297) | 0.1386 | 0.030 | 3 |
In4SnS4 (mp-646878) | 0.2211 | 0.000 | 3 |
In4GeSe4 (mp-530545) | 0.2392 | 0.035 | 3 |
Li2Ga2GeS6 (mp-554782) | 0.5437 | 0.035 | 4 |
In2Si(AgS3)2 (mp-558407) | 0.6471 | 0.006 | 4 |
ZnAgPS4 (mp-558807) | 0.6010 | 0.000 | 4 |
In2Ag2GeSe6 (mp-505607) | 0.6025 | 0.018 | 4 |
In2Ag2GeS6 (mp-560386) | 0.6140 | 0.010 | 4 |
SiP2 (mp-9996) | 0.5875 | 0.000 | 2 |
CuP10 (mp-606644) | 0.5860 | 0.000 | 2 |
SiP (mp-2798) | 0.5956 | 0.000 | 2 |
SiAs (mp-1863) | 0.6030 | 0.000 | 2 |
In5S4 (mp-22846) | 0.2377 | 0.079 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Ge_d S |
Final Energy/Atom-4.0215 eV |
Corrected Energy-305.6457 eV
Uncorrected energy = -289.5497 eV
Composition-based energy adjustment (-0.503 eV/atom x 32.0 atoms) = -16.0960 eV
Corrected energy = -305.6457 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)