Final Magnetic Moment25.001 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-2.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density4.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCrO4 + La5Mn5O16 + Ca2Mn3O8 + CaCr2O4 + 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 1 1> | 101.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 294.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 296.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 249.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 101.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 235.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 83.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 166.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 177.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 249.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 166.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 166.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 249.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 176.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 250.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 294.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 166.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 294.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 249.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 294.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 294.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 249.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 294.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 166.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 294.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 294.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 249.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 235.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 166.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 166.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 177.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 294.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 249.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 176.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 249.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 249.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 294.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 296.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 294.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 235.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 117.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 177.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 235.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 235.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 117.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 294.2 |
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 |
---|---|---|---|
SmAlO3 (mp-7405) | 0.2480 | 0.000 | 3 |
LaGaO3 (mp-5837) | 0.2375 | 0.033 | 3 |
SrSnO3 (mp-2879) | 0.2429 | 0.000 | 3 |
PrNiO3 (mp-25590) | 0.2684 | 0.000 | 3 |
SrZrO3 (mp-4387) | 0.2658 | 0.000 | 3 |
Ca9LaMn10O30 (mp-706340) | 0.1388 | 0.047 | 4 |
Ca9LaTi10O30 (mp-686651) | 0.1957 | 0.000 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.1934 | 0.001 | 4 |
CaLaMn2O6 (mp-39689) | 0.1990 | 0.105 | 4 |
CaLaMn2O6 (mvc-11813) | 0.2137 | 0.105 | 4 |
Ca9LaTi4Mn6O30 (mp-744380) | 0.1808 | 0.031 | 5 |
Ca8La2Ti5Cr5O30 (mp-744075) | 0.1626 | 0.017 | 5 |
CaLaFeCuO6 (mvc-8962) | 0.1840 | 0.045 | 5 |
Ca3La5Mn7NiO24 (mvc-16565) | 0.1637 | 0.131 | 5 |
Ca3La5Mn7NiO24 (mp-39207) | 0.1804 | 0.131 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv La Mn_pv Cr_pv O |
Final Energy/Atom-7.2630 eV |
Corrected Energy-321.1544 eV
-321.1544 eV = -290.5205 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.7790 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)