Final Magnetic Moment66.950 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-1.801 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnO2 |
Band Gap0.000 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
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) | <1 0 0> | <1 0 0> | 219.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 171.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 171.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 219.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 219.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 109.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 171.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 219.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 219.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 219.0 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 154.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 154.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 171.8 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 154.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 219.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 109.5 |
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 |
---|---|---|---|
LiMn28O56 (mp-775739) | 0.1120 | 0.033 | 3 |
LiMn12O24 (mp-694894) | 0.1524 | 0.044 | 3 |
NaMn10O20 (mp-765609) | 0.2190 | 0.081 | 3 |
LiMn10O20 (mp-768056) | 0.2036 | 0.034 | 3 |
LiMn8O16 (mp-705612) | 0.2683 | 0.032 | 3 |
Li3Mn5Cr3O16 (mp-775496) | 0.7474 | 0.005 | 4 |
Li2Fe3O3F5 (mp-849525) | 0.7216 | 0.102 | 4 |
LiMn3CrO8 (mp-773299) | 0.5212 | 0.112 | 4 |
Co21O40 (mp-851287) | 0.1435 | 0.111 | 2 |
Co5O8 (mp-761471) | 0.5258 | 0.042 | 2 |
Fe5O8 (mp-543082) | 0.7124 | 0.163 | 2 |
Mn21O40 (mp-849596) | 0.2857 | 0.044 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv O |
Final Energy/Atom-7.1606 eV |
Corrected Energy-500.1869 eV
-500.1869 eV = -436.7974 eV (uncorrected energy) - 35.2979 eV (MP Advanced Correction) - 28.0916 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)