Final Magnetic Moment0.038 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 / Atom0.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.753 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3BiN |
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 MauguinPm3m [221] |
Hall-P 4 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 136.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 338.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 338.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 273.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 308.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 242.0 |
C (mp-48) | <1 1 1> | <1 1 1> | 237.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 273.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 308.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 171.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 342.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 171.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 273.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 145.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 308.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 145.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 145.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 177.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 237.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 273.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 34.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 48.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 239.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 308.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 237.1 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 237.1 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 237.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 59.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 205.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 290.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 59.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 171.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 145.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 171.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 171.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 145.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 308.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 34.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 48.4 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 59.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 338.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 273.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 145.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 177.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 145.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr3BiN (mp-1013531) | 0.0000 | 1.566 | 3 |
Mn3SnC (mp-991257) | 0.0000 | 0.055 | 3 |
AlBiO3 (mp-23080) | 0.0000 | 0.122 | 3 |
KCaF3 (mp-4950) | 0.0000 | 0.024 | 3 |
Nd3PbN (mp-1094101) | 0.0000 | 0.000 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Sr3N2 (mp-1013529) | 0.0000 | 0.558 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.511 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.363 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi N |
Final Energy/Atom-2.9100 eV |
Corrected Energy-14.5498 eV
-14.5498 eV = -14.5498 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)