Final Magnetic Moment1.001 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-2.803 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.202 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaFeO3 + CaMoO3 |
Band Gap1.159 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> | <0 0 1> | 158.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 217.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 158.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 308.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 140.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 210.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 45.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 225.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 315.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 180.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 225.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 90.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 348.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 135.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.0 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 315.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 180.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 126.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 45.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 70.2 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 315.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 63.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 45.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 225.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 45.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 308.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 231.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 220.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 252.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 135.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 95.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 221.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 348.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 270.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 285.1 |
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 |
---|---|---|---|
CoPbO3 (mp-770082) | 0.1635 | 0.131 | 3 |
NdGaO3 (mp-3196) | 0.1588 | 0.034 | 3 |
PrFeO3 (mp-24995) | 0.1587 | 0.123 | 3 |
LaVO3 (mp-19350) | 0.1379 | 0.000 | 3 |
NdCrO3 (mp-19269) | 0.1699 | 0.000 | 3 |
La2MgIrO6 (mp-6732) | 0.1528 | 0.000 | 4 |
Ca2TiWO6 (mvc-5090) | 0.1238 | 0.081 | 4 |
Ca2CrWO6 (mvc-5054) | 0.1486 | 0.015 | 4 |
La2MgRhO6 (mp-10320) | 0.1513 | 0.000 | 4 |
Sr2LuBiO6 (mp-23100) | 0.1441 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6981 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6523 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7390 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.7120 | 0.280 | 2 |
CoSb3 (mp-1317) | 0.7092 | 0.000 | 2 |
CaLaFeSnO6 (mvc-8991) | 0.1194 | 0.025 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.0989 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.0897 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.0903 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1301 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv La Fe_pv Mo_pv O |
Final Energy/Atom-7.1665 eV |
Corrected Energy-162.4910 eV
Uncorrected energy = -143.3310 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -162.4910 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)