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-0.573 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 146.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 146.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 146.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 146.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 146.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 146.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 151.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 151.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 151.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 146.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 147.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 146.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 151.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 151.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 151.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 151.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 151.5 |
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 |
---|---|---|---|
Sm2(ReB2)3 (mp-979418) | 0.7071 | 0.000 | 3 |
Ba(NaSi2)2 (mp-752573) | 0.6473 | 0.000 | 3 |
BaYbSn3 (mp-571479) | 0.6964 | 0.000 | 3 |
BaCaSn3 (mp-583645) | 0.7019 | 0.000 | 3 |
BaThBr6 (mp-570615) | 0.7212 | 0.061 | 3 |
Ba3Ge4 (mp-21596) | 0.3174 | 0.001 | 2 |
Ho3Ge5 (mp-542748) | 0.6552 | 0.000 | 2 |
Ba3Si4 (mp-1619) | 0.3504 | 0.000 | 2 |
CaAs3 (mp-1900) | 0.6608 | 0.000 | 2 |
Tb3Ge5 (mp-2321) | 0.6583 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d |
Final Energy/Atom-4.0340 eV |
Corrected Energy-112.9520 eV
-112.9520 eV = -112.9520 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)