material
CaLaMnFeO6
ID:
mp-41963
- Large change in volume during relaxation.
- Large change in a lattice parameter during relaxation.
Final Magnetic Moment7.991 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.757 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaLaMnFeO6 |
Band Gap1.531 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| TlCdF3 (mp-998759) | 0.2363 | 0.000 | 3 |
| RbTlF3 (mp-998434) | 0.2350 | 0.063 | 3 |
| BaTbO3 (mp-20129) | 0.2040 | 0.084 | 3 |
| BaPbO3 (mp-20461) | 0.2395 | 0.000 | 3 |
| BaBiO3 (mp-22942) | 0.2519 | 0.001 | 3 |
| CaLaMn2O6 (mp-25765) | 0.2791 | 0.006 | 4 |
| Sr2TaInO6 (mp-1078748) | 0.2740 | 0.000 | 4 |
| TmSb(PbO3)2 (mp-1079670) | 0.2551 | 0.009 | 4 |
| Ba2NdBiO6 (mp-546321) | 0.2220 | 0.000 | 4 |
| Ba2LaBiO6 (mp-1078409) | 0.2518 | 0.000 | 4 |
| Pb3O4 (mp-636813) | 0.7292 | 0.037 | 2 |
| SbO2 (mp-560098) | 0.7162 | 0.001 | 2 |
| IrO3 (mp-1097041) | 0.6986 | 0.000 | 2 |
| SrCoBiRuO6 (mp-743579) | 0.3088 | 0.013 | 5 |
| NaLa2Ti2MnO9 (mp-694960) | 0.2909 | 0.024 | 5 |
| SrLiPrTeO6 (mp-39144) | 0.2947 | 0.018 | 5 |
| SrLaTiMnO6 (mp-39483) | 0.1911 | 0.032 | 5 |
| SrLaTiMnO6 (mp-690547) | 0.2069 | 0.032 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv La Mn_pv O |
Final Energy/Atom-7.3121 eV |
Corrected Energy-163.4974 eV
-163.4974 eV = -146.2423 eV (uncorrected energy) - 8.8277 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)