Final Magnetic Moment12.000 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-3.222 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTiO3 + LaCrO3 |
Band Gap1.882 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 220.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 220.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 309.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 220.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 44.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 176.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 81.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 309.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 309.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 309.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 226.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 243.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 162.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 353.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 162.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 44.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 81.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 220.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 129.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 44.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 44.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 243.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 309.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 258.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 265.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 176.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 176.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 176.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 309.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 81.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 44.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 220.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 353.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 176.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 353.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 220.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 176.8 |
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 |
---|---|---|---|
La11Mn12O36 (mp-768328) | 0.4852 | 0.207 | 3 |
La8Mn9O27 (mp-698617) | 0.4716 | 0.225 | 3 |
La9Mn10O30 (mp-762380) | 0.4688 | 0.219 | 3 |
La9Mn10O30 (mp-705756) | 0.4595 | 0.220 | 3 |
La7Mn8O24 (mp-698566) | 0.4815 | 0.208 | 3 |
Sr3La5Mn8O24 (mp-691121) | 0.3940 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.4488 | 0.141 | 4 |
SrTaNO2 (mp-755441) | 0.5409 | 0.003 | 4 |
La2Mn3PbO9 (mp-690564) | 0.4347 | 0.000 | 4 |
BaLa3Mn4O12 (mp-743768) | 0.3872 | 0.147 | 4 |
Sr3La7Ti3Mn7O30 (mp-694908) | 0.2969 | 0.108 | 5 |
Sr3La7Mn7(FeO10)3 (mp-706341) | 0.3007 | 0.294 | 5 |
La5Mn7Co(PbO8)3 (mp-705288) | 0.3034 | 6.261 | 5 |
BaLa5TiCr5O18 (mp-694922) | 0.2469 | 0.027 | 5 |
BaLa3TiCr3O12 (mp-699403) | 0.1702 | 0.028 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ba_sv La Ti_pv Cr_pv O |
Final Energy/Atom-8.1744 eV |
Corrected Energy-445.8947 eV
-445.8947 eV = -408.7220 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 16.1040 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)