Final Magnetic Moment3.000 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-1.797 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 |
Band Gap1.612 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 96.5 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 76.2 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 131.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 132.0 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 197.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 228.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 205.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.0 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 127.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.7 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 117.4 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 132.4 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 131.5 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 180.9 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 127.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 115.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 234.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 322.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 220.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 220.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 180.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 180.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 213.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 127.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 308.1 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 220.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 170.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 264.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 127.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 230.1 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.0 |
| Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.1 |
| Te2W (mp-22693) | <1 1 1> | <1 0 1> | 115.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 117.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 117.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 29.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 141.0 |
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 |
|---|---|---|---|
| CaNiWO6 (mvc-14986) | 0.4493 | 0.293 | 4 |
| SrLiNiF6 (mp-559663) | 0.6121 | 0.000 | 4 |
| SrLiAlF6 (mp-6591) | 0.6246 | 0.000 | 4 |
| LiV3(OF3)2 (mp-766156) | 0.5739 | 0.063 | 4 |
| Mn3Cr3(SnO8)2 (mp-771095) | 0.6175 | 0.082 | 4 |
| CoO2 (mvc-12841) | 0.0593 | 0.020 | 2 |
| MnO2 (mvc-11542) | 0.0765 | 0.014 | 2 |
| MnO2 (mp-772598) | 0.0358 | 0.013 | 2 |
| CoO2 (mp-25476) | 0.0501 | 0.020 | 2 |
| CoO2 (mp-32686) | 0.0562 | 0.021 | 2 |
| Mn(CoO3)2 (mp-763057) | 0.1207 | 0.025 | 3 |
| Mn5Cr3O16 (mp-771053) | 0.1244 | 0.095 | 3 |
| TiMn3O8 (mp-771787) | 0.0776 | 0.075 | 3 |
| Mn3VO8 (mp-771844) | 0.1254 | 0.095 | 3 |
| Mn3CrO8 (mp-773365) | 0.1109 | 0.058 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points600 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: O Mn_pv |
Final Energy/Atom-7.1117 eV |
Corrected Energy-24.4205 eV
-24.4205 eV = -21.3350 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 eV (MP Anion 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)