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 / Atom0.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.683 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaN2 + Ba2N |
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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 345.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 122.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 86.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 163.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 259.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 144.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 230.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 317.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 122.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 86.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 163.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 259.4 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 163.1 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 285.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 28.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 173.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 86.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 244.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 122.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 40.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 201.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 1> | 299.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 122.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 201.8 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 285.4 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 163.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 199.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 144.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 230.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 28.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 40.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 49.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 144.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 349.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 163.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 199.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 86.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 230.6 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 317.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 115.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 163.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 149.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 199.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 259.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 115.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 163.1 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 199.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 259.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 28.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
86 | 16 | 16 | 0 | 0 | 0 |
16 | 86 | 16 | 0 | 0 | 0 |
16 | 16 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 12.4 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 12.4 | 0 | 0 | 0 |
0 | 0 | 0 | 63.9 | 0 | 0 |
0 | 0 | 0 | 0 | 63.9 | 0 |
0 | 0 | 0 | 0 | 0 | 63.9 |
Shear Modulus GV23 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3AsN (mp-1013709) | 0.0000 | 1.119 | 3 |
Sr3BiP (mp-1013530) | 0.0000 | 0.810 | 3 |
Ce3InC (mp-1069526) | 0.0000 | 2.105 | 3 |
Ca3BiSb (mp-1013704) | 0.0000 | 0.481 | 3 |
Sr3BiAs (mp-1013564) | 0.0000 | 0.120 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.512 | 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 N |
Final Energy/Atom-4.2294 eV |
Corrected Energy-21.8691 eV
Uncorrected energy = -21.1471 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -21.8691 eV
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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)