Final Magnetic Moment4.993 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-2.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.409 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> | <0 1 1> | 326.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 353.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 141.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 44.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 44.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 221.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 108.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 353.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 211.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 285.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 95.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 176.8 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 134.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 314.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 108.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 158.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 31.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 44.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 54.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 222.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 108.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 188.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 326.4 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 176.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 268.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 77.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 268.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 77.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 188.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 108.8 |
SiC (mp-7631) | <1 0 1> | <1 1 -1> | 251.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 314.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 285.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 158.6 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 269.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 176.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 179.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 282.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 217.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 348.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 221.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 274.7 |
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 |
---|---|---|---|
CaGeO3 (mp-8130) | 0.1705 | 0.107 | 3 |
GdAlO3 (mp-5223) | 0.1771 | 0.012 | 3 |
CaFeO3 (mp-19115) | 0.1778 | 0.000 | 3 |
EuMnO3 (mp-25667) | 0.1699 | 0.000 | 3 |
SrZrO3 (mp-4387) | 0.1759 | 0.000 | 3 |
Sr2UFeO6 (mp-566298) | 0.1705 | 0.168 | 4 |
CaPrCr2O6 (mvc-9616) | 0.1600 | 0.022 | 4 |
CaPr(CoO3)2 (mvc-9638) | 0.1584 | 0.039 | 4 |
CaPr(FeO3)2 (mvc-9650) | 0.1566 | 0.000 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1078 | 0.030 | 4 |
FeSb3 (mp-971669) | 0.7392 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7119 | 0.038 | 2 |
Pb2O3 (mp-690722) | 0.7370 | 0.211 | 2 |
Ca6Pr6Mn11CrO36 (mp-706248) | 0.1491 | 0.001 | 5 |
CaLaCrCuO6 (mvc-10031) | 0.0983 | 0.129 | 5 |
CaLaTiCrO6 (mvc-16468) | 0.1375 | 0.000 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1193 | 0.119 | 5 |
CaLaMnCrO6 (mvc-9910) | 0.1389 | 0.101 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv La Ni_pv Ru_pv O |
Final Energy/Atom-6.8987 eV |
Corrected Energy-150.7291 eV
-150.7291 eV = -137.9736 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.3280 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)