Final Magnetic Moment0.094 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-1.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.747 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2YbSbO6 |
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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 245.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 245.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 245.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 86.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 260.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 122.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 245.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 86.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 260.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 260.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 173.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 150.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 86.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 122.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 260.3 |
Si (mp-149) | <1 1 1> | <1 0 0> | 260.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 86.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 245.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 245.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 245.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 86.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 86.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 260.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 122.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 122.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 150.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 260.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 49 | 49 | 0 | 0 | 0 |
49 | 73 | 49 | 0 | 0 | 0 |
49 | 49 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.4 | -12.3 | -12.3 | -0.0 | 0.0 | -0.0 |
-12.3 | 30.4 | -12.3 | 0.0 | -0.0 | 0.0 |
-12.3 | -12.3 | 30.4 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 271.4 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 271.4 | 0.0 |
-0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 271.4 |
Shear Modulus GV7 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy1.80 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSnO3 (mp-7986) | 0.0000 | 0.195 | 3 |
Gd3InC (mp-20501) | 0.0000 | 1.891 | 3 |
YB2Pd7 (mp-13560) | 0.0000 | 0.136 | 3 |
CaTiO3 (mp-5827) | 0.0000 | 0.064 | 3 |
KCrO3 (mp-1076732) | 0.0000 | 0.390 | 3 |
La2ReNiO6 (mp-1078601) | 0.0000 | 0.288 | 4 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.446 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.373 | 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 | 0.247 | 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 Yb_2 Sb O |
Final Energy/Atom-4.5702 eV |
Corrected Energy-49.8244 eV
Uncorrected energy = -45.7024 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -49.8244 eV
|
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)