Final Magnetic Moment0.002 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-0.911 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5As3 + Ca16Sb11 + Ca4As3 |
Band Gap0.401 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%)
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] |
---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 208.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 211.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 170.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 127.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 90.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 211.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 127.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 170.5 |
C (mp-48) | <1 1 1> | <1 1 0> | 298.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 150.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 150.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 150.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 241.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 30.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 42.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 211.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 42.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 211.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 60.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 150.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 341.0 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 170.5 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 331.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 213.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 341.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 255.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 150.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 208.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 156.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 208.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 150.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 301.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 30.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 42.6 |
Si (mp-149) | <1 1 1> | <1 1 1> | 52.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 150.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 42.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 211.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 2 | 2 | 0 | 0 | 0 |
2 | 92 | 2 | 0 | 0 | 0 |
2 | 2 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 10.9 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 10.9 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Shear Modulus GV28 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy1.44 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbCaH3 (mp-23949) | 0.0000 | 0.018 | 3 |
Pr3AlC (mp-10039) | 0.0000 | 0.055 | 3 |
ThTaN3 (mp-10732) | 0.0000 | 0.231 | 3 |
GaBiO3 (mp-22979) | 0.0000 | 0.228 | 3 |
Mn3InC (mp-1094118) | 0.0000 | 0.081 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.378 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.019 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 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 | 0.249 | 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 Sb As |
Final Energy/Atom-3.8719 eV |
Corrected Energy-19.3596 eV
-19.3596 eV = -19.3596 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)