material
Mn2Al2O7
ID:
mvc-13994
DOI:
10.17188/1319013
Final Magnetic Moment12.000 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-2.264 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.288 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Al2O3 |
Band Gap1.474 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 88.3 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 124.9 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 249.9 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 88.3 |
| C (mp-66) | <1 1 1> | <1 1 1> | 153.0 |
| Mg (mp-153) | <1 0 0> | <1 1 0> | 249.9 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 176.7 |
| GaP (mp-2490) | <1 1 0> | <1 1 0> | 124.9 |
| GaP (mp-2490) | <1 1 1> | <1 1 1> | 153.0 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 176.7 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 88.3 |
| InSb (mp-20012) | <1 1 0> | <1 1 0> | 124.9 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 124.9 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 265.0 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 265.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.9 |
| MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 153.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.9 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 153.0 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 249.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 153.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 249.9 |
| Si (mp-149) | <1 1 0> | <1 1 0> | 124.9 |
| Si (mp-149) | <1 1 1> | <1 1 1> | 153.0 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 88.3 |
| C (mp-48) | <1 0 0> | <1 1 0> | 249.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 265.0 |
| WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 153.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.9 |
| CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 153.0 |
| YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 249.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 265.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.3 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 124.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 153.0 |
| CsI (mp-614603) | <1 1 0> | <1 1 0> | 249.9 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 88.3 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 88.3 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 265.0 |
| MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 124.9 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 153.0 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 265.0 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 249.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 249.9 |
| Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 124.9 |
| Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 265.0 |
| CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 265.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| La2Ce2O7 (mp-755450) | 0.0581 | 0.010 | 3 |
| Tl2Pb2O7 (mp-755108) | 0.0159 | 0.072 | 3 |
| Lu2Pt2O7 (mp-753414) | 0.0341 | 0.000 | 3 |
| Tb2Nb2O7 (mp-754174) | 0.0582 | 0.093 | 3 |
| Dy2Nb2O7 (mp-754120) | 0.0007 | 0.092 | 3 |
| Mn2Hg2SF6 (mp-600275) | 0.7222 | 0.000 | 4 |
| Zn2Hg2OF6 (mp-17972) | 0.7147 | 0.000 | 4 |
| Mn2Hg2SF6 (mp-556900) | 0.7076 | 0.000 | 4 |
| Ca2Ta2O6F (mp-14560) | 0.4092 | 0.075 | 4 |
| GdTi2CdO6F (mp-695048) | 0.6744 | 0.142 | 5 |
| YTi2CdO6F (mp-686765) | 0.6877 | 0.141 | 5 |
| YbTi2CdO6F (mp-677010) | 0.6872 | 0.121 | 5 |
| NdTi2CdO6F (mp-677732) | 0.6987 | 0.151 | 5 |
| EuTi2CdO6F (mp-684730) | 0.7064 | 0.110 | 5 |
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-6.9992 eV |
Corrected Energy-170.5378 eV
-170.5378 eV = -153.9823 eV (uncorrected energy) - 9.8321 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)