Final Magnetic Moment18.987 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-2.241 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn3O4 + Li2MnO3 + Li2TiO3 |
Band Gap0.036 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 186.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 271.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 324.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 326.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 270.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 211.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 140.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 233.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 214.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 233.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 326.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 270.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 206.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 233.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 211.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 271.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 270.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 270.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 270.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 216.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 270.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 270.8 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 211.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 140.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 206.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 211.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 271.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 324.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 214.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 140.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 140.1 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 324.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 46.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 270.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 324.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 206.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 233.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.5 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 324.9 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.2842 | 0.114 | 3 |
Li5Fe5O12 (mp-771687) | 0.3428 | 0.091 | 3 |
Li3(CoO2)5 (mp-775446) | 0.5644 | 0.040 | 3 |
Li2Mn3O6 (mp-773276) | 0.2991 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.3094 | 0.241 | 3 |
Li4FeNi5O12 (mp-771577) | 0.2224 | 0.133 | 4 |
Li4MnNi5O12 (mp-779228) | 0.2073 | 0.066 | 4 |
Li4Mn5SnO12 (mp-769798) | 0.1337 | 0.089 | 4 |
Li4Fe5CoO12 (mp-769792) | 0.2250 | 0.108 | 4 |
Li4Mn5FeO12 (mp-772699) | 0.2227 | 0.103 | 4 |
In6Se7 (mp-567596) | 0.6757 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5964 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.5620 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.5758 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.5915 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.5932 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.5930 | 0.217 | 5 |
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-6.9630 eV |
Corrected Energy-169.7695 eV
Uncorrected energy = -153.1855 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 5.0 atoms) = -8.3400 eV
Corrected energy = -169.7695 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)