Final Magnetic Moment52.974 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-2.146 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.109 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 1 1> | 170.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 137.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 120.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 137.3 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 244.4 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 120.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 137.3 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 202.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 137.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 120.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 137.3 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 244.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 120.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li7Mn17O32 (mp-699179) | 0.1177 | 0.152 | 3 |
Mn(CoO2)2 (mp-767807) | 0.1296 | 0.185 | 3 |
Mn2CuO4 (mp-34237) | 0.1053 | 0.051 | 3 |
Li9Mn21O40 (mp-776365) | 0.1146 | 0.001 | 3 |
LiMn2O4 (mp-1097867) | 0.1069 | 0.000 | 3 |
Li2Mn3CrO8 (mp-775679) | 0.1308 | 0.003 | 4 |
Li8Mn13Fe3O32 (mp-771651) | 0.1060 | 0.000 | 4 |
Li3Mn4(FeO6)2 (mp-769530) | 0.1194 | 0.000 | 4 |
Li5Mn7Fe3O20 (mp-779755) | 0.1092 | 0.021 | 4 |
Li2Mn3FeO8 (mp-777396) | 0.1154 | 0.002 | 4 |
In3S4 (mp-556597) | 0.3514 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.3404 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3538 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.3605 | 0.109 | 2 |
Fe3O4 (mp-31770) | 0.3538 | 0.017 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2160 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2604 | 0.069 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.2422 | 0.055 | 5 |
Li4Cr3Co3(SnO8)2 (mp-778219) | 0.2645 | 0.035 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2156 | 0.054 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv O |
Final Energy/Atom-6.9905 eV |
Corrected Energy-441.8329 eV
-441.8329 eV = -391.4696 eV (uncorrected energy) - 27.8901 eV (MP Advanced Correction) - 22.4733 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)