Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.958 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.964 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YReN3 (mp-989611) | 0.1100 | 0.032 | 3 |
YAlO3 (mp-756214) | 0.1161 | 0.046 | 3 |
DyAlO3 (mp-754936) | 0.1112 | 0.041 | 3 |
LaCrO3 (mp-19357) | 0.1227 | 0.007 | 3 |
LaMnO3 (mp-19168) | 0.1272 | 0.135 | 3 |
La2MgTiO6 (mvc-11012) | 0.2001 | 0.020 | 4 |
La2MgCoO6 (mvc-15464) | 0.2112 | 0.048 | 4 |
La2MgWO6 (mvc-15459) | 0.1969 | 0.167 | 4 |
La2MgSnO6 (mvc-13582) | 0.2260 | 0.033 | 4 |
In2Ag (mp-760385) | 0.6672 | 0.096 | 2 |
Hf2Ge (mp-1072256) | 0.6718 | 0.622 | 2 |
CaLa9Ti5Cr5O30 (mp-694926) | 0.2943 | 0.063 | 5 |
Ca2La8Ti5Cr5O30 (mp-743953) | 0.2897 | 0.045 | 5 |
SrLa7TiGa7O24 (mp-720505) | 0.3548 | 0.015 | 5 |
SrLaMnRuO6 (mp-39239) | 0.3523 | 0.084 | 5 |
SrLaMnRuO6 (mp-690590) | 0.3148 | 0.084 | 5 |
Explore more synthesis descriptions for materials of composition LaFeO3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: La Fe_pv O |
Final Energy/Atom-7.6395 eV |
Corrected Energy-85.0291 eV
Uncorrected energy = -76.3951 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -85.0291 eV
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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)