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 OrderingFM |
Formation Energy / Atom-2.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.198 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(BiO2)2 + LaCrO3 + CaCrO4 + CaO + La2O3 |
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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 338.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 326.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 235.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 193.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 268.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 48.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.3 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 241.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 235.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 280.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 235.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 140.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 96.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 134.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 280.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 48.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 58.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 186.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 302.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 48.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 338.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 287.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 67.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 48.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 241.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 201.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 233.3 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 268.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 289.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 268.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 291.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 172.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 48.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 230.0 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 241.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 268.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 175.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 233.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 241.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3TiCl6 (mp-29850) | 0.2319 | 0.029 | 3 |
SrBiO3 (mp-29164) | 0.2187 | 0.000 | 3 |
Na3FeF6 (mp-560311) | 0.2324 | 0.174 | 3 |
Na3CrF6 (mp-560929) | 0.2446 | 0.055 | 3 |
Na3CrF6 (mp-636757) | 0.2466 | 0.055 | 3 |
Ca2MoWO6 (mvc-4994) | 0.1650 | 0.065 | 4 |
Ca2MnWO6 (mp-19108) | 0.1822 | 0.000 | 4 |
Sm2TiMnO6 (mp-18794) | 0.1964 | 0.019 | 4 |
Ca2MnWO6 (mvc-11623) | 0.1919 | 0.000 | 4 |
Sr2NdBiO6 (mp-23093) | 0.1932 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6289 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6183 | 0.038 | 2 |
Te2Ir (mp-569322) | 0.6392 | 0.012 | 2 |
Al2O3 (mp-642363) | 0.6247 | 0.280 | 2 |
CoSb3 (mp-1317) | 0.6340 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2583 | 0.006 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.2307 | 0.001 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.0882 | 0.057 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.2645 | 0.000 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2675 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv La Cr_pv Bi O |
Final Energy/Atom-6.9415 eV |
Corrected Energy-151.0720 eV
Uncorrected energy = -138.8300 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -151.0720 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)