Final Magnetic Moment22.000 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-2.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiMnO3 + Mn3O4 + Li2TiO3 |
Band Gap0.599 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 238.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 309.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 357.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 262.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 214.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 357.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 357.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 357.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 357.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 309.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 309.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 357.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 166.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 262.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 238.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 309.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 238.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 214.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 190.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 309.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 156.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 357.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 309.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 262.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 357.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 357.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 357.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 262.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 357.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 214.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 156.8 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 156.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 156.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 357.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 309.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 262.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 214.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 285.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 214.4 |
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 |
---|---|---|---|
Li5Fe5O12 (mp-762602) | 0.2863 | 0.694 | 3 |
Li4V5O10 (mp-762292) | 0.3362 | 0.048 | 3 |
Li3V2O6 (mp-762268) | 0.3428 | 0.082 | 3 |
Li6W2O9 (mp-767923) | 0.3442 | 0.055 | 3 |
Li3Mn4O8 (mvc-16814) | 0.3574 | 0.037 | 3 |
Li3Mn5(CoO6)2 (mp-775491) | 0.2469 | 0.105 | 4 |
Li3Mn5(FeO6)2 (mp-849955) | 0.2295 | 0.099 | 4 |
Li2Fe(NiO3)2 (mp-762917) | 0.2933 | 0.164 | 4 |
Li3Mn2V5O12 (mp-762584) | 0.2866 | 0.524 | 4 |
Li3Mn5(NiO6)2 (mp-762753) | 0.2543 | 0.099 | 4 |
Ni6O7 (mp-767815) | 0.4746 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.3620 | 0.041 | 2 |
V6C5 (mp-28731) | 0.5536 | 0.000 | 2 |
Ni5Cl6 (mp-1094110) | 0.3950 | 0.120 | 2 |
Ni6Cl7 (mp-1022720) | 0.4939 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4443 | 0.882 | 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-7.4551 eV |
Corrected Energy-541.7914 eV
Uncorrected energy = -492.0394 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.668 eV/atom x 15.0 atoms) = -25.0200 eV
Corrected energy = -541.7914 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)