material
MnAlO3
ID:
mvc-15901
DOI:
10.17188/1319583
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-2.584 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + Al2O3 |
Band Gap0.551 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 362.6 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 205.9 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 47.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 265.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 80.9 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 202.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 334.3 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 202.4 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 242.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 188.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 123.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 205.9 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 235.7 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 334.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 120.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 169.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 80.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 143.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 314.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 362.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 161.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 187.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 121.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 161.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 120.9 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 188.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 121.4 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 205.9 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 235.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 202.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 242.8 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 202.4 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 283.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 145.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 217.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 283.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 145.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 82.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 95.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 41.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 283.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 231.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 323.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 121.4 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 57.7 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 362.6 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 250.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 217.6 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 330.0 |
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 |
|---|---|---|---|
| AlMoO3 (mvc-15905) | 0.5129 | 0.160 | 3 |
| AlVO3 (mvc-15903) | 0.4509 | 0.152 | 3 |
| Mg3Bi2O7 (mvc-15998) | 0.5664 | 0.109 | 3 |
| Zn3Bi2O7 (mvc-14357) | 0.5680 | 0.086 | 3 |
| VGaO3 (mp-769857) | 0.5956 | 0.092 | 3 |
| Zn2BiSbO6 (mvc-3956) | 0.6945 | 0.140 | 4 |
| Li2MnOF3 (mp-765036) | 0.6899 | 0.091 | 4 |
| Ta2Zn2CuO8 (mvc-2374) | 0.6751 | 0.066 | 4 |
| Nb2Zn2SbO8 (mvc-3) | 0.6966 | 0.127 | 4 |
| Nb2Zn2CuO8 (mvc-4) | 0.6591 | 0.062 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Al O |
Final Energy/Atom-7.3769 eV |
Corrected Energy-162.6884 eV
-162.6884 eV = -147.5375 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)