Final Magnetic Moment22.995 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-2.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density3.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn(FeO2)2 + Mn3O4 + Li2MnO3 |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 267.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 324.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 267.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 275.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 267.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 324.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 213.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 267.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 212.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 106.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 324.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 160.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 275.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 141.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 213.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 231.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 212.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 267.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 231.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 141.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 267.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 275.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 213.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 231.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 212.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 231.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 213.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 275.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 267.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 275.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 139.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 212.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 212.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 46.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 92.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 106.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 231.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 92.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 267.3 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 212.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.1 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.1864 | 0.098 | 3 |
Li5Fe5O12 (mp-771687) | 0.2743 | 0.092 | 3 |
Li3(CoO2)5 (mp-775446) | 0.5553 | 0.048 | 3 |
Li2Mn3O6 (mp-773276) | 0.1705 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.2774 | 0.241 | 3 |
Li4TiCr5O12 (mp-771562) | 0.1902 | 0.105 | 4 |
Li4Cr5FeO12 (mp-770975) | 0.1687 | 0.494 | 4 |
Li4Mn5NiO12 (mp-773286) | 0.1633 | 0.091 | 4 |
Li4Fe5CoO12 (mp-769792) | 0.1985 | 0.107 | 4 |
Li2Mn2FeO6 (mp-774086) | 0.1862 | 0.107 | 4 |
In6Se7 (mp-567596) | 0.6769 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5821 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.5665 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.5944 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6046 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.5889 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6133 | 0.217 | 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-6.6248 eV |
Corrected Energy-165.3107 eV
-165.3107 eV = -145.7460 eV (uncorrected energy) - 11.1373 eV (MP Advanced Correction) - 8.4275 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)