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 OrderingAFM |
Formation Energy / Atom-3.304 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2TaCrO6 + LaTaO4 + LaCrO3 + La3TaO7 + Cr |
Band Gap1.933 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> | 155.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.6 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 201.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 56.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 233.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 326.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 96.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 93.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 240.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 144.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 168.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 56.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 336.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 170.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 56.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 240.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 46.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 201.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 240.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 217.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 134.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 217.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 186.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 217.8 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 144.2 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 268.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 96.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 93.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 56.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 240.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 233.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 294.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 147.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 248.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 234.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 93.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 56.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 342.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 268.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 234.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 168.3 |
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 |
---|---|---|---|
Na3NiF6 (mp-554649) | 0.4224 | 0.000 | 3 |
Na3FeF6 (mp-560311) | 0.4197 | 0.174 | 3 |
Sr4U2O9 (mp-530539) | 0.4104 | 0.000 | 3 |
Sr5(BiO4)3 (mp-33444) | 0.3495 | 0.000 | 3 |
Ca2RuO4 (mp-561910) | 0.4219 | 0.024 | 3 |
Ca2IrWO6 (mvc-5822) | 0.3948 | 0.156 | 4 |
MnNi(BiO3)2 (mp-25020) | 0.3674 | 0.023 | 4 |
Sr2CaUO6 (mp-14551) | 0.4244 | 0.000 | 4 |
Ca2MnWO6 (mvc-11623) | 0.4212 | 0.000 | 4 |
Ca2MnWO6 (mvc-12168) | 0.4189 | 0.022 | 4 |
FeSb3 (mp-971669) | 0.6453 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.5762 | 0.038 | 2 |
Fe2O3 (mp-777192) | 0.6740 | 0.732 | 2 |
Mn2O3 (mp-565203) | 0.6495 | 0.000 | 2 |
CoSb3 (mp-1317) | 0.6592 | 0.000 | 2 |
SrLaMnMoO6 (mp-690552) | 0.3447 | 0.052 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.3547 | 0.092 | 5 |
LaMgFeSbO6 (mvc-9012) | 0.3432 | 0.218 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.3520 | 0.292 | 5 |
LaMgTaCrO6 (mvc-9892) | 0.3346 | 0.273 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv La Ta_pv Cr_pv O |
Final Energy/Atom-8.4947 eV |
Corrected Energy-364.2703 eV
Uncorrected energy = -339.7863 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -364.2703 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)