Final Magnetic Moment4.000 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-3.032 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaFeO3 + CaO + La2O3 + O2 |
Band Gap1.786 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 252.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 354.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 139.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 157.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 354.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 84.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 88.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 168.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 325.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 206.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 206.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 325.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 236.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 168.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 168.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 325.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 265.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 314.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 354.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 295.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 78.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 206.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 88.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 139.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.2 |
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 |
---|---|---|---|
RbSnCl3 (mp-998611) | 0.4864 | 0.000 | 3 |
TlNiO3 (mp-998845) | 0.4348 | 0.102 | 3 |
CaTcO3 (mp-998543) | 0.4774 | 0.029 | 3 |
Sr3TeO6 (mp-768907) | 0.3001 | 0.022 | 3 |
LaAgO3 (mp-768308) | 0.4000 | 0.035 | 3 |
CaLa2CrO6 (mvc-13419) | 0.1415 | 0.063 | 4 |
CaLa2VO6 (mvc-11094) | 0.1281 | 0.042 | 4 |
CaLa2CoO6 (mvc-11031) | 0.0607 | 0.028 | 4 |
CaLa2MnO6 (mvc-11030) | 0.0930 | 0.082 | 4 |
CaLa2TiO6 (mvc-13624) | 0.2180 | 0.063 | 4 |
Pb2O3 (mp-20078) | 0.6875 | 0.009 | 2 |
LuO3 (mp-1021512) | 0.6557 | 0.662 | 2 |
PtO2 (mp-1285) | 0.6423 | 0.000 | 2 |
CeSe2 (mp-1080328) | 0.6615 | 0.121 | 2 |
CeSe2 (mp-1080851) | 0.6921 | 0.124 | 2 |
SrCoBiRuO6 (mp-743579) | 0.6548 | 0.086 | 5 |
SrLaMnMoO6 (mp-690552) | 0.6654 | 0.050 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.6709 | 0.038 | 5 |
SrLaMnRuO6 (mp-39239) | 0.5898 | 0.094 | 5 |
SrLaMnRuO6 (mp-690590) | 0.6348 | 0.094 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv La Fe_pv O |
Final Energy/Atom-7.3413 eV |
Corrected Energy-80.3602 eV
-80.3602 eV = -73.4135 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 2.7330 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)