Final Magnetic Moment0.074 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-2.463 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. |
Density6.14 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 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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.002 | 269.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.007 | 109.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.010 | 246.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.012 | 192.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.013 | 63.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.014 | 79.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.017 | 67.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.017 | 63.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.021 | 158.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.023 | 142.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.024 | 201.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.040 | 63.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.046 | 109.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.050 | 201.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.052 | 201.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.065 | 329.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.068 | 179.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.071 | 190.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.074 | 269.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.076 | 15.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.077 | 142.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.078 | 201.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.084 | 246.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.108 | 63.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.112 | 269.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.114 | 201.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.127 | 157.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.132 | 89.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.135 | 269.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.138 | 333.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.143 | 164.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.145 | 206.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.160 | 109.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.179 | 201.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.181 | 201.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.185 | 142.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.188 | 201.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.193 | 206.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.194 | 253.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.199 | 291.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.200 | 358.8 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.209 | 358.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.229 | 237.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.264 | 63.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.266 | 109.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.270 | 44.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.283 | 109.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.283 | 134.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.290 | 44.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.297 | 179.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
248 | 140 | 140 | 0 | 0 | 0 |
140 | 248 | 140 | 0 | 0 | 0 |
140 | 140 | 248 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 6.8 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 15.4 | 0 | 0 |
0 | 0 | 0 | 0 | 15.4 | 0 |
0 | 0 | 0 | 0 | 0 | 15.4 |
Shear Modulus GV60 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR176 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH176 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAuCl3 (mp-23026) | 0.0021 | 0.071 | 3 |
CaSnO3 (mp-546910) | 0.0020 | 1.494 | 3 |
TiPbO3 (mp-19845) | 0.0020 | 0.041 | 3 |
KCrF3 (mp-601328) | 0.0021 | 0.082 | 3 |
BaIrO3 (mp-5660) | 0.0001 | 0.143 | 3 |
La2ReNiO6 (mp-1078601) | 0.0028 | 0.288 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0025 | 0.000 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0021 | 0.039 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0028 | 1.747 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0028 | 2.749 | 4 |
Ba3Sb2 (mp-1013582) | 0.0028 | 0.409 | 2 |
Nd2O3 (mp-33029) | 0.0028 | 0.929 | 2 |
La2O3 (mp-33032) | 0.0028 | 0.891 | 2 |
Ni4O (mp-1094082) | 0.0028 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.0028 | 0.067 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0474 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0697 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0651 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0390 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0466 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7368 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Tc_pv O |
Final Energy/Atom-7.4200 eV |
Corrected Energy-39.1611 eV
Uncorrected energy = -37.1001 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -39.1611 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)