Final Magnetic Moment32.000 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-2.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.99 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 338.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 307.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 215.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 246.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 307.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 276.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 338.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 307.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 246.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 338.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 338.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 92.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 338.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 276.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 246.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 246.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 307.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 338.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 338.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 338.5 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 246.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 276.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 338.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 184.6 |
MgO (mp-1265) | <1 1 1> | <1 1 -1> | 154.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 338.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 276.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 246.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 307.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 153.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 215.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 184.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 246.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 307.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 153.9 |
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 |
---|---|---|---|
LiMn2O4 (mp-641353) | 0.1168 | 0.572 | 3 |
MgMn2O4 (mvc-10190) | 0.1309 | 0.035 | 3 |
Mn2ZnO4 (mvc-10371) | 0.1325 | 0.048 | 3 |
LiMn2O4 (mp-1097058) | 0.0916 | 0.020 | 3 |
LiMn2O4 (mp-1097867) | 0.1297 | 0.000 | 3 |
Li8Mn13Fe3O32 (mp-771651) | 0.1465 | 0.000 | 4 |
Li8Mn15CrO32 (mp-770529) | 0.1037 | 0.011 | 4 |
Li5Mn7Fe3O20 (mp-779755) | 0.1488 | 0.011 | 4 |
Li2TiMn3O8 (mp-775166) | 0.1357 | 0.017 | 4 |
Li2FeNi3O8 (mp-776318) | 0.1508 | 0.023 | 4 |
Fe3O4 (mp-715491) | 0.4013 | 0.015 | 2 |
Fe3O4 (mp-542433) | 0.3954 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.3675 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.3873 | 0.015 | 2 |
Fe3O4 (mp-716052) | 0.3994 | 0.073 | 2 |
Li4Cr3Sn3(TeO8)2 (mp-775684) | 0.2323 | 0.086 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2302 | 0.019 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.2409 | 0.090 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.1843 | 0.054 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.1626 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7495 | 0.015 | 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-7.0493 eV |
Corrected Energy-551.7975 eV
-551.7975 eV = -493.4506 eV (uncorrected energy) - 30.2553 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)