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-2.634 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density7.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2LaBiO6 + Mg(BiO3)2 + MgO + La2O3 |
Band Gap1.283 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 97.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 275.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 206.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 275.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 275.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 97.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 292.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 119.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 119.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 97.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 275.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 206.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 292.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 194.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 292.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 119.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 68.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 97.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 275.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 292.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 206.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 275.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 275.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 97.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 68.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 292.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 275.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 194.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 238.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 292.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 292.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 275.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 68.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 292.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 97.3 |
Au (mp-81) | <1 1 1> | <1 1 1> | 119.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 275.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 275.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 292.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 68.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 97.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 119.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 292.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.12579 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.12579 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.12579 |
Piezoelectric Modulus ‖eij‖max0.12579 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.13 | 0.00 | 0.00 |
0.00 | 5.13 | 0.00 |
0.00 | 0.00 | 5.13 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.83 | 0.00 | 0.00 |
0.00 | 9.83 | 0.00 |
0.00 | 0.00 | 9.83 |
Polycrystalline dielectric constant
εpoly∞
5.13
|
Polycrystalline dielectric constant
εpoly
9.83
|
Refractive Index n2.26 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsEuCl3 (mp-1068377) | 0.0422 | 0.007 | 3 |
LiUO3 (mp-545712) | 0.0422 | 0.208 | 3 |
Al(NF2)3 (mp-1079140) | 0.0184 | 1.832 | 3 |
KCuF3 (mp-5566) | 0.0417 | 0.000 | 3 |
CeAlO3 (mp-1000487) | 0.0452 | 0.015 | 3 |
Rb2LiInCl6 (mp-989583) | 0.0000 | 0.000 | 4 |
Cs2LiLuCl6 (mp-570379) | 0.0010 | 0.000 | 4 |
Ba2MgUO6 (mp-13811) | 0.0057 | 0.000 | 4 |
Cs2NaUCl6 (mp-23108) | 0.0020 | 0.000 | 4 |
Ba2FeMoO6 (mp-906708) | 0.0057 | 0.003 | 4 |
Ca3Sb2 (mp-1013546) | 0.0488 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0488 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0488 | 0.366 | 2 |
Sr3Sb2 (mp-1013583) | 0.0488 | 0.381 | 2 |
Ni4N (mp-20839) | 0.0488 | 2.021 | 2 |
BaLaMgTaO6 (mp-40251) | 0.0294 | 0.080 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0393 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0184 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0086 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0515 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7320 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv La Mg_pv Bi O |
Final Energy/Atom-6.4154 eV |
Corrected Energy-68.2764 eV
Uncorrected energy = -64.1544 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -68.2764 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)