Final Magnetic Moment3.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.821 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi7Ti11O24 + Li2Ti3MnO8 + Li2TiO3 + Mn |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 342.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 218.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 342.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 218.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 342.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 218.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 342.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 153.5 |
C (mp-66) | <1 0 0> | <1 1 0> | 153.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 218.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 93.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 218.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 218.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 249.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 280.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 177.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 153.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 218.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 177.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 153.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 280.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 280.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 218.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 280.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 249.1 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 218.0 |
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 |
---|---|---|---|
LiMoO2 (mp-19338) | 0.1439 | 0.000 | 3 |
LiNiO2 (mp-25592) | 0.1376 | 0.012 | 3 |
Li5Ti3O8 (mp-756645) | 0.1410 | 0.022 | 3 |
LiMnO2 (mp-25539) | 0.1335 | 0.100 | 3 |
LiCoO2 (mp-894498) | 0.0946 | 0.000 | 3 |
Li4V3FeO8 (mp-765701) | 0.0882 | 0.038 | 4 |
Li4V3CrO8 (mp-769628) | 0.0825 | 0.024 | 4 |
Li4V3CrO8 (mp-769615) | 0.0886 | 0.130 | 4 |
Li4VCr3O8 (mp-769608) | 0.0917 | 0.068 | 4 |
Li4Cr3NiO8 (mp-769902) | 0.0545 | 0.048 | 4 |
Bi2Te3 (mp-568390) | 0.2368 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2611 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2295 | 0.530 | 2 |
SrN (mp-1078609) | 0.2509 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2096 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6593 | 0.139 | 5 |
Hg (mp-982872) | 0.3048 | 0.020 | 1 |
Se (mp-7755) | 0.3628 | 0.181 | 1 |
Te (mp-10654) | 0.3139 | 0.047 | 1 |
Te (mp-105) | 0.2984 | 0.047 | 1 |
P (mp-53) | 0.3917 | 0.144 | 1 |
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-7.3690 eV |
Corrected Energy-125.0681 eV
Uncorrected energy = -117.9041 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 1.0 atoms) = -1.6680 eV
Corrected energy = -125.0681 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)