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-0.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaN2 + Ba2N + Ba20As13 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 210.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 170.3 |
C (mp-48) | <1 1 0> | <1 1 0> | 170.3 |
C (mp-48) | <1 1 1> | <1 1 0> | 298.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 150.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 210.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 150.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 340.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 240.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 150.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 208.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 208.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 150.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 150.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 298.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 271.0 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 260.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 127.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 208.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 52.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 271.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 150.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 104.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 212.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 210.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 120.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 150.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 212.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 156.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 208.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 42.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 312.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 271.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 340.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
84 | 18 | 18 | 0 | 0 | 0 |
18 | 84 | 18 | 0 | 0 | 0 |
18 | 18 | 84 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.9 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 12.9 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 12.9 | 0 | 0 | 0 |
0 | 0 | 0 | 43.5 | 0 | 0 |
0 | 0 | 0 | 0 | 43.5 | 0 |
0 | 0 | 0 | 0 | 0 | 43.5 |
Shear Modulus GV27 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaNbO3 (mp-3020) | 0.0000 | 0.000 | 3 |
CaSiO3 (mp-5893) | 0.0000 | 0.244 | 3 |
Ca3SbP (mp-1013550) | 0.0000 | 0.000 | 3 |
TaSnO3 (mp-8074) | 0.0000 | 0.325 | 3 |
SrHfO3 (mp-4551) | 0.0000 | 0.033 | 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 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.378 | 2 |
Ba3Bi2 (mp-1013736) | 0.0000 | 0.386 | 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 As N |
Final Energy/Atom-4.4237 eV |
Corrected Energy-22.1184 eV
-22.1184 eV = -22.1184 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)