Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.965 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 |
Band Gap2.252 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/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 220.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 147.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 181.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 210.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 140.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 70.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 280.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 280.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 280.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.0 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 253.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 280.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.0 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 147.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 280.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 210.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 280.0 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 1> | 181.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 147.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 181.7 |
C (mp-48) | <0 0 1> | <0 1 1> | 126.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 210.0 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 181.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 280.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 140.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 140.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 220.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 280.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 140.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 280.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 211.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 280.0 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 280.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 70.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 280.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 280.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 147.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 140.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 140.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 220.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 280.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 280.0 |
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 |
---|---|---|---|
Li4Ni5O9 (mp-767950) | 0.1582 | 0.051 | 3 |
Li13Ni15O28 (mp-761369) | 0.1856 | 0.006 | 3 |
Li23Ni17O40 (mp-705828) | 0.1720 | 0.023 | 3 |
Li13Ni15O28 (mp-769435) | 0.1738 | 0.005 | 3 |
Li7Ni5O12 (mp-761436) | 0.1764 | 0.021 | 3 |
Li2VCoO4 (mp-770971) | 0.1584 | 0.057 | 4 |
Li5Mn(Ni2O5)2 (mp-853151) | 0.1788 | 0.074 | 4 |
Li3V(FeO3)2 (mp-773355) | 0.1616 | 0.476 | 4 |
Li5V2Ni3O10 (mp-781051) | 0.1720 | 0.074 | 4 |
Li8MnNi7O16 (mp-764083) | 0.1683 | 0.010 | 4 |
Te2Au (mp-1662) | 0.3756 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4185 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3888 | 0.009 | 2 |
Ga2Te3 (mp-1070116) | 0.4319 | 0.334 | 2 |
Te2Au (mp-567525) | 0.3717 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3906 | 0.139 | 5 |
Sb (mp-632286) | 0.5055 | 0.059 | 1 |
Bi (mp-567379) | 0.6628 | 0.059 | 1 |
Bi (mp-23152) | 0.6461 | 0.000 | 1 |
Te (mp-570459) | 0.5064 | 0.044 | 1 |
Te (mp-105) | 0.5878 | 0.047 | 1 |
Explore more synthesis descriptions for materials of composition Li2TiO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv O |
Final Energy/Atom-7.0396 eV |
Corrected Energy-354.3888 eV
Uncorrected energy = -337.9008 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -354.3888 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)