Final Magnetic Moment0.389 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-2.113 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.217 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + CaIrO3 + CaO |
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) | <0 0 1> | <0 1 1> | 52.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 211.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 126.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 261.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 60.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 211.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 131.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 214.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 209.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 273.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 53.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 60.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 169.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 219.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 104.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 227.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 260.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 131.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 338.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 136.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 261.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 185.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 169.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 211.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 175.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 87.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 84.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 219.5 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 175.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 131.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 169.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 304.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 84.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 338.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 92.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 123.6 |
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) | 0.1625 | 0.042 | 3 |
SmTiO3 (mp-22416) | 0.1662 | 0.060 | 3 |
NdVO3 (mp-556421) | 0.1601 | 0.036 | 3 |
CaRuO3 (mp-20947) | 0.1662 | 0.000 | 3 |
NdMnO3 (mp-565535) | 0.1548 | 0.287 | 3 |
Ca2MnIrO6 (mvc-11629) | 0.0743 | 0.217 | 4 |
Ca2CuIrO6 (mvc-5634) | 0.0635 | 0.000 | 4 |
La2ZnIrO6 (mp-6152) | 0.0972 | 0.030 | 4 |
Ca2NiIrO6 (mvc-5855) | 0.0979 | 0.063 | 4 |
Sm2MnNiO6 (mp-645116) | 0.1049 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7326 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7273 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6938 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7022 | 0.030 | 2 |
CoSb3 (mp-1317) | 0.7347 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.1676 | 0.006 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.2042 | 0.000 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.1725 | 0.054 | 5 |
CaLaCrSbO6 (mvc-9973) | 0.2035 | 0.203 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1790 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Ir O |
Final Energy/Atom-6.6926 eV |
Corrected Energy-145.4317 eV
Uncorrected energy = -133.8517 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -145.4317 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)