Final Magnetic Moment0.233 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-0.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKSi + Si |
Band Gap0.000 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 185.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 185.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 214.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 214.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 151.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 107.1 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 185.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 151.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 185.5 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 185.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 185.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 107.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 151.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 151.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 214.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 185.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 151.4 |
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 |
---|---|---|---|
Ba4Si20Au3 (mp-17815) | 0.0539 | 0.000 | 3 |
Ba3NaSi23 (mp-18228) | 0.0720 | 0.017 | 3 |
Ba4Ag3Ge20 (mp-570662) | 0.1248 | 0.050 | 3 |
Ge19(PI)4 (mp-23420) | 0.0558 | 0.062 | 3 |
Ge19(PBr)4 (mp-27625) | 0.0547 | 0.035 | 3 |
Ba4Si23 (mp-640551) | 0.0568 | 0.046 | 2 |
K4Sn23 (mp-13909) | 0.0998 | 0.000 | 2 |
K4Ge23 (mp-27800) | 0.0252 | 0.090 | 2 |
Na4Si23 (mp-186) | 0.0796 | 0.012 | 2 |
Cs4Sn23 (mp-2496) | 0.0537 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Si |
Final Energy/Atom-4.7984 eV |
Corrected Energy-259.1129 eV
-259.1129 eV = -259.1129 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)