Final Magnetic Moment6.997 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-2.796 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaFeO3 + Ca2Fe2O5 + CaCrO4 + LaCrO3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 52.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 74.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 127.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 261.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 222.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 212.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 85.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 297.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 274.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 170.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 91.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 243.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 297.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 209.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 340.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 85.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 269.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 170.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 127.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 212.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 60.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 170.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 340.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 274.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 152.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 104.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 148.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 365.7 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 256.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 255.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 269.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 297.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 335.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 127.7 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 157.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 171.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 274.3 |
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 |
---|---|---|---|
SmAlO3 (mp-7405) | 0.1831 | 0.000 | 3 |
LaGaO3 (mp-5837) | 0.1658 | 0.033 | 3 |
SrSnO3 (mp-2879) | 0.1965 | 0.000 | 3 |
PrCoO3 (mp-24849) | 0.2010 | 0.000 | 3 |
PrNiO3 (mp-25590) | 0.1459 | 0.000 | 3 |
Sr2MgUO6 (mp-972112) | 0.1352 | 0.020 | 4 |
Sr2UCoO6 (mp-24886) | 0.1440 | 0.192 | 4 |
La2MnCoO6 (mp-19208) | 0.1273 | 0.000 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.1511 | 0.001 | 4 |
La2MnCoO6 (mp-556835) | 0.1442 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7329 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7032 | 0.038 | 2 |
Pb2O3 (mp-690722) | 0.7303 | 0.211 | 2 |
CaLaTiFeO6 (mvc-8937) | 0.1395 | 0.004 | 5 |
CaLaFeCuO6 (mvc-8962) | 0.1494 | 0.045 | 5 |
CaLaVFeO6 (mvc-8988) | 0.0866 | 0.013 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.1323 | 0.057 | 5 |
CaLaMnCrO6 (mvc-9910) | 0.1400 | 0.101 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv La Cr_pv Fe_pv O |
Final Energy/Atom-7.3743 eV |
Corrected Energy-164.2398 eV
Uncorrected energy = -147.4858 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
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -164.2398 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)