Final Magnetic Moment2.003 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-2.958 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTiO3 + NiO + CaO |
Band Gap3.217 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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> | 75.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 299.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 173.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 299.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 299.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 125.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 173.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 299.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 299.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 302.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 299.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 199.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 302.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 75.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 99.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 299.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 299.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 227.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 173.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 302.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 299.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 299.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 299.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 302.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 299.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 173.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 302.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 188.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 99.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 151.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 199.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 75.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 299.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 99.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 299.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 299.7 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 299.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 227.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 302.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 227.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 173.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 173.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4IrO6 (mp-9039) | 0.3958 | 0.000 | 3 |
Ca4PtO6 (mp-8568) | 0.2605 | 0.002 | 3 |
Sr4HfO6 (mp-779428) | 0.3291 | 0.065 | 3 |
Ca4IrO6 (mp-4100) | 0.2365 | 0.022 | 3 |
Ca4PdO6 (mp-10299) | 0.2742 | 0.000 | 3 |
LiCa3RuO6 (mp-6342) | 0.1531 | 0.000 | 4 |
Ca3MnCoO6 (mp-704674) | 0.2144 | 0.000 | 4 |
Ca3MnNiO6 (mvc-16517) | 0.1289 | 0.001 | 4 |
Ca3MnZnO6 (mp-19224) | 0.2362 | 0.013 | 4 |
Ca3MnNiO6 (mp-25543) | 0.1610 | 0.001 | 4 |
InAs (mp-641533) | 0.6863 | 0.199 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ti_pv Ni_pv O |
Final Energy/Atom-6.8652 eV |
Corrected Energy-164.3609 eV
Uncorrected energy = -151.0349 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -164.3609 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)