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-3.173 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. |
Density6.44 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 |
sign indicates spin ↑ ↓
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.000 | 86.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.002 | 219.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.002 | 155.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.004 | 155.3 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.008 | 29.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.008 | 24.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.008 | 17.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.008 | 86.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.012 | 310.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.012 | 119.6 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.013 | 209.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.014 | 219.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.015 | 155.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.021 | 138.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.024 | 224.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.025 | 219.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.032 | 219.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.033 | 155.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.048 | 209.3 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.058 | 29.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.058 | 24.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.061 | 17.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.071 | 292.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.073 | 317.3 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.078 | 97.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.081 | 138.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.083 | 209.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.091 | 209.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.093 | 89.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.094 | 73.2 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.095 | 207.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.104 | 120.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.119 | 219.7 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.121 | 219.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.123 | 258.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.124 | 155.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.129 | 219.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.134 | 155.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.143 | 89.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.143 | 86.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.145 | 73.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.147 | 276.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.152 | 73.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.166 | 155.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.167 | 224.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.169 | 89.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.181 | 258.9 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.185 | 170.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.190 | 89.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.194 | 276.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
313 | 95 | 95 | 0 | 0 | 0 |
95 | 313 | 95 | 0 | 0 | 0 |
95 | 95 | 313 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 3.7 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.7 |
Shear Modulus GV91 GPa |
Bulk Modulus KV167 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR167 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1304.85 | 0.00 | 0.00 |
0.00 | 1304.85 | 0.00 |
0.00 | 0.00 | 1304.85 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSiO3 (mp-5893) | 0.0000 | 0.245 | 3 |
Ba3AsN (mp-1013734) | 0.0000 | 0.079 | 3 |
Ca3SbP (mp-1013550) | 0.0000 | 0.000 | 3 |
TaSnO3 (mp-8074) | 0.0000 | 0.323 | 3 |
SrHfO3 (mp-4551) | 0.0000 | 0.033 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.427 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.193 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.748 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.084 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.746 | 4 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.379 | 2 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.388 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.148 | 2 |
Sr3As2 (mp-1013559) | 0.0000 | 0.370 | 2 |
Ba3As2 (mp-1013560) | 0.0000 | 0.415 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.095 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.007 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Nb_pv Ba_sv |
Final Energy/Atom-8.1369 eV |
Corrected Energy-42.7912 eV
-42.7912 eV = -40.6843 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)