Final Magnetic Moment1.262 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.163 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. |
Density6.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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) | <1 0 1> | <0 0 1> | 152.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 258.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 60.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 51.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 91.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 67.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 333.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 130.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 256.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 265.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 256.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 130.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 91.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 51.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 208.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 125.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 174.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 87.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 206.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 208.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 130.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 91.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 301.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 166.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 87.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 206.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 333.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 91.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 269.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 166.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 53.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 60.3 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 301.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 166.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 130.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 91.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 217.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 224.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 206.6 |
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 |
---|---|---|---|
NdTiO3 (mp-3119) | 0.1025 | 0.042 | 3 |
TmAlO3 (mp-756281) | 0.0920 | 0.019 | 3 |
NdFeO3 (mp-601825) | 0.1078 | 0.129 | 3 |
NdFeO3 (mp-24990) | 0.1040 | 0.129 | 3 |
CaRuO3 (mp-20947) | 0.0808 | 0.000 | 3 |
Ca2CrIrO6 (mvc-5785) | 0.0999 | 0.000 | 4 |
Ca2FeIrO6 (mvc-5784) | 0.0577 | 0.000 | 4 |
La2ZnIrO6 (mp-6152) | 0.1018 | 0.030 | 4 |
La2ZnRhO6 (mp-10321) | 0.1099 | 0.000 | 4 |
Ca2FeSbO6 (mp-24970) | 0.1218 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7190 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7319 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.6875 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7069 | 0.030 | 2 |
CaLaMgTaO6 (mp-684801) | 0.2303 | 0.000 | 5 |
LiLaNdSbO6 (mp-776091) | 0.2024 | 0.006 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2326 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.2400 | 0.056 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2163 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co Ir O |
Final Energy/Atom-6.5175 eV |
Corrected Energy-283.7401 eV
Uncorrected energy = -260.7001 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -283.7401 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)