Final Magnetic Moment29.000 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-2.339 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2Ti3MnO8 |
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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 309.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 185.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 309.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 61.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 309.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 168.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 185.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 168.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 309.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 185.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 309.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 185.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 145.0 |
Al (mp-134) | <1 1 1> | <1 0 1> | 168.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 247.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 309.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 309.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 247.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 185.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 309.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 309.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 309.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 309.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 309.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 247.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 247.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 309.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 168.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 247.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 185.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 168.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 247.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 309.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 247.8 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 146.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 185.8 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 185.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 145.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 145.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 185.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 309.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 123.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 309.7 |
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) | 0.1447 | 0.152 | 3 |
LiMn2O4 (mp-641353) | 0.1587 | 0.572 | 3 |
Li9Mn21O40 (mp-776365) | 0.1521 | 0.001 | 3 |
LiMn2O4 (mp-1097058) | 0.1467 | 0.020 | 3 |
LiMn2O4 (mp-1097867) | 0.1305 | 0.000 | 3 |
Li5TiMn9O20 (mp-778500) | 0.1589 | 0.027 | 4 |
Li8Mn13Fe3O32 (mp-771651) | 0.1546 | 0.000 | 4 |
Li3Mn4(FeO6)2 (mp-769530) | 0.1570 | 0.000 | 4 |
Li8Mn15CrO32 (mp-770529) | 0.1501 | 0.025 | 4 |
Li2TiMn3O8 (mp-775166) | 0.1606 | 0.150 | 4 |
Fe3O4 (mp-542433) | 0.3909 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.3878 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.3684 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3978 | 0.017 | 2 |
Fe3O4 (mp-716052) | 0.3949 | 0.781 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2625 | 0.014 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.2826 | 0.150 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.2417 | 0.055 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2117 | 0.054 | 5 |
Li4Fe3Sn3(TeO8)2 (mp-775074) | 0.2769 | 0.221 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7390 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7453 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7457 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.1990 eV |
Corrected Energy-558.9145 eV
-558.9145 eV = -503.9293 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 26.8936 eV (MP Advanced 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)