Final Magnetic Moment1.999 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-2.684 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.203 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. |
Density5.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2CrSbO6 + LaCrO3 + La3SbO7 + CaO + La3Sb5O12 |
Band Gap0.597 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 217.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 145.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 259.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 324.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 325.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 185.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 226.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 111.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 226.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 129.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 162.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 90.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 223.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 169.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 136.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.6 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 324.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 181.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 90.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 55.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 64.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 324.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 227.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 317.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 339.6 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 259.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 45.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 55.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 226.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 55.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 259.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 145.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 339.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.7 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 232.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 139.3 |
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 |
---|---|---|---|
CaWO3 (mvc-3996) | 0.2432 | 0.123 | 3 |
SrBiO3 (mp-29164) | 0.2376 | 0.000 | 3 |
CaMoO3 (mvc-16572) | 0.2370 | 0.142 | 3 |
NdMnO3 (mp-565535) | 0.2395 | 0.000 | 3 |
LaMnO3 (mp-629046) | 0.2655 | 0.120 | 3 |
Ca2VWO6 (mvc-5055) | 0.1649 | 0.027 | 4 |
Ca2CuWO6 (mvc-5004) | 0.1394 | 0.065 | 4 |
Ca2FeReO6 (mp-31763) | 0.1322 | 0.000 | 4 |
Ca2CoTeO6 (mvc-16531) | 0.1578 | 0.000 | 4 |
Ca2FeMoO6 (mp-18783) | 0.1495 | 0.004 | 4 |
Pb3O4 (mp-636813) | 0.6879 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.7488 | 0.280 | 2 |
CaLaMnMoO6 (mp-705412) | 0.1932 | 0.060 | 5 |
CaLaMnSnO6 (mp-694915) | 0.1873 | 0.117 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1590 | 0.000 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.1190 | 0.054 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1767 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv La Cr_pv Sb O |
Final Energy/Atom-7.1028 eV |
Corrected Energy-154.5089 eV
-154.5089 eV = -142.0554 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)
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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)