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-0.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaAl4 + Ba21Al40 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 291.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.001 | 126.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 72.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.001 | 103.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.003 | 145.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.003 | 206.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.007 | 218.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.017 | 126.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.017 | 72.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.017 | 103.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.018 | 145.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.018 | 206.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.020 | 72.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.032 | 291.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.043 | 126.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.048 | 252.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.059 | 72.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.059 | 103.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.060 | 145.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.066 | 103.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.081 | 206.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.083 | 291.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.101 | 218.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.127 | 291.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.142 | 291.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.172 | 291.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.192 | 291.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.195 | 291.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.248 | 103.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.258 | 291.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.260 | 145.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.270 | 145.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.289 | 206.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.293 | 206.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.313 | 72.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.313 | 103.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.324 | 206.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.383 | 218.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.383 | 218.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.386 | 218.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.388 | 291.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.410 | 252.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.444 | 218.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.456 | 218.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.579 | 291.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.592 | 145.9 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.630 | 218.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.738 | 291.7 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.899 | 218.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 1.009 | 291.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 21 | 21 | 0 | 0 | 0 |
21 | 85 | 21 | 0 | 0 | 0 |
21 | 21 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 13.1 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 13.1 | 0 | 0 | 0 |
0 | 0 | 0 | 31.6 | 0 | 0 |
0 | 0 | 0 | 0 | 31.6 | 0 |
0 | 0 | 0 | 0 | 0 | 31.6 |
Shear Modulus GV32 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
TmAl2 (mp-858) | 0.0000 | 0.000 | 2 |
HoRh2 (mp-546) | 0.0000 | 0.000 | 2 |
PrS2 (mp-12117) | 0.0000 | 1.500 | 2 |
PrPt2 (mp-1061) | 0.0000 | 0.000 | 2 |
PrRu2 (mp-2665) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Al |
Final Energy/Atom-3.3356 eV |
Corrected Energy-20.0133 eV
-20.0133 eV = -20.0133 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)