Final Magnetic Moment1.014 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-2.412 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. |
Density6.04 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 51.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 73.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 124.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 256.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 119.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 207.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 51.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 179.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 204.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 298.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 166.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 166.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 51.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 239.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 30.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 204.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 207.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 332.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 332.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 147.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 267.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 124.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 89.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 214.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 329.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 66.8 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 298.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 166.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 332.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 239.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 290.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 128.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 249.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 204.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 166.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 204.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 124.6 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 153.7 |
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 |
---|---|---|---|
CrBiO3 (mp-774313) | 0.0762 | 0.011 | 3 |
NdFeO3 (mp-601825) | 0.0707 | 0.129 | 3 |
CrBiO3 (mp-566058) | 0.0830 | 0.011 | 3 |
NdFeO3 (mp-24990) | 0.0833 | 0.129 | 3 |
NaMgF3 (mp-2955) | 0.0838 | 0.000 | 3 |
Ca2FeIrO6 (mvc-5784) | 0.0711 | 0.000 | 4 |
Ca2FeSbO6 (mvc-16544) | 0.0574 | 0.000 | 4 |
Ca2CoIrO6 (mvc-5820) | 0.0999 | 0.000 | 4 |
La2ZnRhO6 (mp-10321) | 0.0833 | 0.000 | 4 |
Ca2FeSbO6 (mp-24970) | 0.0509 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7271 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7360 | 0.220 | 2 |
Al2O3 (mp-642363) | 0.7161 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7297 | 0.030 | 2 |
CaLaMgTaO6 (mp-684801) | 0.2047 | 0.000 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1878 | 0.014 | 5 |
CaLaCrWO6 (mvc-9998) | 0.2053 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2134 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2062 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv Ir O |
Final Energy/Atom-7.0087 eV |
Corrected Energy-152.6272 eV
-152.6272 eV = -140.1737 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)