Final Magnetic Moment0.474 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-2.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.168 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. |
Density5.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + La5Mn5O16 + CaO + NiO |
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 1 0> | 303.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 74.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 299.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 128.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 222.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 222.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 222.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 60.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 303.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 213.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 113.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 60.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 222.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 242.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 128.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 42.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 191.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 303.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 170.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 341.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 148.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 299.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 303.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 222.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 296.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 210.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 128.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 296.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 170.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 170.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 256.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 303.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 303.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 287.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 95.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 170.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 213.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 341.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 299.0 |
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) | 0.2354 | 0.000 | 3 |
LaGaO3 (mp-5837) | 0.2576 | 0.033 | 3 |
SrSnO3 (mp-2879) | 0.2755 | 0.000 | 3 |
SrHfO3 (mp-3378) | 0.2589 | 0.000 | 3 |
PrNiO3 (mp-25590) | 0.2135 | 0.000 | 3 |
Ca9LaMn10O30 (mp-706340) | 0.1434 | 0.055 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.1600 | 0.001 | 4 |
CaLaMn2O6 (mp-39689) | 0.1536 | 0.105 | 4 |
CaLaMn2O6 (mvc-11813) | 0.2161 | 0.105 | 4 |
La2MnCoO6 (mp-556835) | 0.2258 | 0.000 | 4 |
Ca3La5Mn7FeO24 (mp-694928) | 0.1418 | 0.151 | 5 |
Ca3La5Mn7CrO24 (mp-743745) | 0.1407 | 0.135 | 5 |
CaLaFeNiO6 (mvc-8947) | 0.1432 | 0.000 | 5 |
CaLaFeCoO6 (mvc-8963) | 0.1467 | 0.020 | 5 |
Ca3La5Mn7NiO24 (mvc-16565) | 0.0504 | 0.168 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv La Mn_pv Ni_pv O |
Final Energy/Atom-7.4642 eV |
Corrected Energy-329.3514 eV
-329.3514 eV = -298.5665 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.9300 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)