material

LiTi2O4

ID:

mp-5670

DOI:

10.17188/1273637


Tags: Lithium titanium(III) titanium(IV) oxide Lithium titano(III)titanate Lithium titanium titanium(III) oxide Lithium titanium oxide (1/2/4) Spinel-(Li,Ti) Lithium titanium(III) titanium oxide

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.261 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
3.65 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 15789 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 286.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.005 215.0
Cu (mp-30) <1 1 0> <1 1 0> 0.007 202.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.008 124.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.009 124.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.009 101.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.016 143.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 71.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 101.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.031 124.1
InP (mp-20351) <1 0 0> <1 0 0> 0.047 71.7
InP (mp-20351) <1 1 0> <1 1 0> 0.050 101.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.057 71.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.063 71.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.067 101.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.068 124.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.092 215.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.113 286.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.129 71.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.137 101.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.140 124.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.145 286.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.164 286.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.173 286.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.203 143.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.216 202.7
Ni (mp-23) <1 1 1> <1 0 0> 0.253 215.0
GaN (mp-804) <1 0 1> <1 0 0> 0.284 215.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.302 286.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.350 286.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.355 286.7
Mg (mp-153) <1 0 0> <1 0 0> 0.359 286.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.360 215.0
LiF (mp-1138) <1 0 0> <1 1 1> 0.395 248.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.408 143.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.443 202.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.502 286.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.618 286.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.627 286.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.721 286.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.799 101.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 1.107 202.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 102 102 0 0 0
102 193 102 0 0 0
102 102 193 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.8 -2.8 0 0 0
-2.8 8.2 -2.8 0 0 0
-2.8 -2.8 8.2 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
68 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(AgO2)2 (mvc-4692) 0.0189 0.281 3
Co2NiO4 (mp-1096547) 0.0157 0.164 3
Co2CuS4 (mp-3925) 0.0165 0.000 3
LiZr2O4 (mp-772214) 0.0105 0.099 3
Cr2FeO4 (mp-24900) 0.0114 0.002 3
Li2CoNi3O8 (mp-761777) 0.0482 0.014 4
Li2MnCo3O8 (mp-761737) 0.0414 0.079 4
LiCoNiO4 (mp-776511) 0.0672 0.000 4
Li2Ti3CrO8 (mp-771759) 0.0388 0.003 4
Li2MnFe3O8 (mp-775094) 0.0624 0.279 4
Co3O4 (mp-559191) 0.1259 0.000 2
In3S4 (mp-556597) 0.1439 0.048 2
Co3O4 (mp-18748) 0.0610 0.000 2
Sn3N4 (mp-16031) 0.1659 0.000 2
Ge3N4 (mp-476) 0.2026 0.109 2
Li4Cr2Fe3Co3O16 (mp-775698) 0.4127 0.131 5
Li4Mn2Fe3Co3O16 (mp-761441) 0.4226 0.081 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.3808 0.021 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.3875 0.072 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.4144 0.042 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Ti_pv
Final Energy/Atom
-8.2088 eV
Corrected Energy
-120.5411 eV
-120.5411 eV = -114.9228 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72859
  • 78482
  • 154982
  • 81329
  • 15789
  • 48127
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User remarks:
  • Lithium titanium(III) titanium oxide

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)