Final Magnetic Moment16.000 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-2.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn(FeO2)2 + Li2MnO3 + Mn3O4 |
Band Gap0.199 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 341.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 143.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 300.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 240.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 48.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 323.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 244.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 180.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 323.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 139.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 246.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 293.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 307.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 244.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 150.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 323.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 300.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 146.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 139.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 209.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 323.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 97.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 143.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 172.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 184.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 341.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 244.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 234.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 48.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 107.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 184.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 184.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 48.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 307.9 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 279.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 287.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 323.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.5 |
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 |
---|---|---|---|
Li3Mn4O8 (mp-765459) | 0.3026 | 0.058 | 3 |
Li13Mn8O24 (mp-762408) | 0.2953 | 0.057 | 3 |
Li7(NiO2)9 (mp-762007) | 0.2685 | 0.018 | 3 |
Li3(CoO2)4 (mp-764781) | 0.2826 | 0.121 | 3 |
Li3(NiO2)4 (mvc-16810) | 0.2910 | 0.017 | 3 |
Li3Mn2Cr2O8 (mp-780751) | 0.2326 | 0.062 | 4 |
Li3Mn2(FeO4)2 (mp-767363) | 0.2414 | 0.174 | 4 |
Li3Mn2(CoO4)2 (mp-778583) | 0.2486 | 0.415 | 4 |
Li3Mn3WO8 (mp-771915) | 0.2477 | 0.088 | 4 |
Li3Mn3TeO8 (mp-771851) | 0.2431 | 0.059 | 4 |
Ni6O7 (mp-767815) | 0.4098 | 0.047 | 2 |
Fe9O10 (mp-763441) | 0.3869 | 0.350 | 2 |
Fe7O8 (mp-715333) | 0.3574 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.4015 | 0.050 | 2 |
Ni6Cl7 (mp-1022720) | 0.4011 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3957 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv O |
Final Energy/Atom-6.5539 eV |
Corrected Energy-111.0648 eV
Uncorrected energy = -98.3088 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -111.0648 eV
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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)