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-0.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.678 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa5Bi3 + Ba20As13 + Ba4Bi3 |
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) | <0 0 1> | <1 1 1> | 74.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 305.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 305.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 259.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 173.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 183.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 244.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 346.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 173.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 183.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 305.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 74.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 299.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 302.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 183.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 244.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 302.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 244.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.3 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 74.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 74.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 244.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 224.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 302.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 173.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 216.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.3 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 149.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 216.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 173.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 305.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 183.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 183.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 216.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 122.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 259.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 299.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 302.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 122.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 346.1 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 183.5 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 305.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 346.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 302.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 173.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 1 | 1 | 0 | 0 | 0 |
1 | 54 | 1 | 0 | 0 | 0 |
1 | 1 | 54 | 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) |
|||||
---|---|---|---|---|---|
18.6 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 18.6 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 18.6 | 0 | 0 | 0 |
0 | 0 | 0 | 277.8 | 0 | 0 |
0 | 0 | 0 | 0 | 277.8 | 0 |
0 | 0 | 0 | 0 | 0 | 277.8 |
Shear Modulus GV13 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy6.54 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3BiSb (mp-1013733) | 0.0000 | 0.320 | 3 |
Sr3SbAs (mp-1013541) | 0.0000 | 0.617 | 3 |
Ba3SbAs (mp-1013562) | 0.0000 | 0.228 | 3 |
Sr3SbAs (mp-1013561) | 0.0000 | 0.182 | 3 |
Ca3SbP (mp-1096764) | 0.0000 | 0.704 | 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 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.386 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 2 |
Sr3As2 (mp-1013559) | 0.0000 | 0.371 | 2 |
Ba3As2 (mp-1013560) | 0.0000 | 0.414 | 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 Bi As |
Final Energy/Atom-3.1724 eV |
Corrected Energy-15.8620 eV
-15.8620 eV = -15.8620 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)