Final Magnetic Moment0.001 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-3.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density8.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa5Ta4O15 + Ta |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 256.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 168.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 206.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 118.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 206.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 120.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 265.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 153.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 206.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 265.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 168.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 313.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 217.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 290.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 290.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 217.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 206.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 170.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 17.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 24.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 29.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 168.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 354.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 29.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 217.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
320 | 88 | 88 | 0 | 0 | 0 |
88 | 320 | 88 | 0 | 0 | 0 |
88 | 88 | 320 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.5 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV91 GPa |
Bulk Modulus KV166 GPa |
Shear Modulus GR87 GPa |
Bulk Modulus KR166 GPa |
Shear Modulus GVRH89 GPa |
Bulk Modulus KVRH166 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCoO3 (mp-561952) | 0.0000 | 0.081 | 3 |
EuBRh3 (mp-510377) | 0.0000 | 0.004 | 3 |
CsCaF3 (mp-7104) | 0.0000 | 0.000 | 3 |
EuNiO3 (mp-1076460) | 0.0000 | 0.071 | 3 |
CdHCl3 (mp-1096862) | 0.0000 | 0.934 | 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 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.363 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.442 | 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: Ba_sv Ta_pv O |
Final Energy/Atom-8.5828 eV |
Corrected Energy-45.0211 eV
-45.0211 eV = -42.9142 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)