Final Magnetic Moment3.993 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-2.795 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaFeO3 + ZnO + La2O3 + O2 |
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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 331.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 303.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 220.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 82.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 227.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 151.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 220.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 161.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 331.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 303.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 358.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 331.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 110.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 303.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 303.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 303.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 161.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 227.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 110.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 80.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 331.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 151.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 358.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 262.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 193.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 161.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 75.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 110.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 358.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 80.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 161.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 227.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 331.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 358.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 358.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 131.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 227.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 303.4 |
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 |
---|---|---|---|
CuAgF3 (mp-998422) | 0.1547 | 0.013 | 3 |
BaBiO3 (mp-23482) | 0.1560 | 0.001 | 3 |
LaMnO3 (mp-905285) | 0.1818 | 0.135 | 3 |
LaGaO3 (mp-1078871) | 0.1471 | 0.039 | 3 |
CuAgF3 (mp-1099573) | 0.1837 | 0.013 | 3 |
La2MgVO6 (mvc-11733) | 0.0827 | 0.000 | 4 |
La2MnZnO6 (mvc-13688) | 0.0874 | 0.070 | 4 |
La2MgMnO6 (mvc-10946) | 0.0760 | 0.033 | 4 |
La2MgMnO6 (mp-19406) | 0.0714 | 0.033 | 4 |
In2Ag (mp-760385) | 0.6307 | 0.096 | 2 |
Tl2Au (mp-755435) | 0.7318 | 0.013 | 2 |
Hf2Ge (mp-1072256) | 0.6323 | 0.622 | 2 |
In2Cu (mp-1072518) | 0.7166 | 0.139 | 2 |
CaLa9Ti5Cr5O30 (mp-694926) | 0.2345 | 0.063 | 5 |
Ca2La8Ti5Cr5O30 (mp-743953) | 0.1918 | 0.045 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.2937 | 0.015 | 5 |
SrLaMnRuO6 (mp-39239) | 0.2642 | 0.093 | 5 |
SrLaMnRuO6 (mp-690590) | 0.2520 | 0.093 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: La Zn Fe_pv O |
Final Energy/Atom-7.0293 eV |
Corrected Energy-77.2401 eV
-77.2401 eV = -70.2934 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)