Final Magnetic Moment13.002 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-3.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMn2O4 + La5Mn5O16 + CaTiO3 + Ca2Mn3O8 + 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 [1] |
HallP 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> | <0 0 1> | 148.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 148.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 266.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 266.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 325.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 266.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 355.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 207.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 266.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 207.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 296.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 236.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 148.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 148.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 325.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 266.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 148.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 355.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 88.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 296.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 325.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 88.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 355.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 296.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 148.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 296.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 148.0 |
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) | 0.3233 | 0.000 | 3 |
CaVO3 (mvc-13158) | 0.2964 | 0.009 | 3 |
Nd4Ni3O10 (mp-567184) | 0.3095 | 0.018 | 3 |
PrNiO3 (mp-25590) | 0.3150 | 0.000 | 3 |
Ca3Fe2O7 (mvc-3672) | 0.2884 | 0.000 | 3 |
CaNdMn2O6 (mp-744199) | 0.2036 | 0.004 | 4 |
LiLa4Ti3O12 (mp-756861) | 0.2635 | 0.031 | 4 |
Ca9LaMn10O30 (mp-706340) | 0.2134 | 0.047 | 4 |
Ca9LaTi10O30 (mp-686651) | 0.2501 | 0.000 | 4 |
CaLaMn2O6 (mvc-11813) | 0.2642 | 0.105 | 4 |
Ca7La3Ti5Cr5O30 (mp-744008) | 0.1334 | 0.015 | 5 |
Ca9LaTi4Mn6O30 (mp-744380) | 0.1181 | 0.031 | 5 |
Ca3La5Mn6(CuO12)2 (mp-706245) | 0.1792 | 0.150 | 5 |
Ca8La2Ti5Cr5O30 (mp-744075) | 0.1669 | 0.017 | 5 |
Ca9LaTi8Mn2O30 (mp-694916) | 0.1262 | 0.030 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv La Ti_pv Mn_pv O |
Final Energy/Atom-7.7471 eV |
Corrected Energy-830.2990 eV
-830.2990 eV = -774.7148 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 13.4468 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)