material

Li2Ti3O6

ID:

mp-760539

DOI:

10.17188/1282088


Material Details

Final Magnetic Moment
0.166 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.100 eV

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

Energy Above Hull / Atom
0.064 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
3.74 g/cm3

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

Decomposes To
LiTi2O4 + LiTiO2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 315.1
Ag (mp-124) <1 1 1> <0 0 1> 0.002 90.0
Ga2O3 (mp-886) <0 1 0> <1 0 -1> 0.002 213.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 232.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.008 232.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.010 315.1
BN (mp-984) <1 1 1> <0 1 0> 0.012 102.0
Au (mp-81) <1 1 1> <0 0 1> 0.013 90.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.016 232.6
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.016 280.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.018 135.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.024 135.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.024 135.0
Cu (mp-30) <1 1 1> <0 0 1> 0.028 45.0
ZnO (mp-2133) <1 1 1> <1 1 1> 0.034 157.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.037 139.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.038 135.0
Ni (mp-23) <1 0 0> <1 0 0> 0.038 186.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.039 235.8
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.048 267.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.053 223.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.056 212.2
WS2 (mp-224) <1 0 1> <0 1 0> 0.058 229.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.060 135.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.060 232.6
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.061 314.3
GaN (mp-804) <1 1 1> <0 1 0> 0.071 153.1
GaN (mp-804) <0 0 1> <0 1 0> 0.071 153.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.073 280.6
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.073 280.6
Te2W (mp-22693) <0 0 1> <0 1 0> 0.075 153.1
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.079 225.0
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.087 204.1
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.088 178.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.091 270.0
C (mp-48) <1 0 0> <1 0 -1> 0.101 213.8
Mg (mp-153) <1 1 1> <0 1 0> 0.103 153.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.103 135.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.104 204.1
Al2O3 (mp-1143) <1 1 1> <1 0 1> 0.105 223.0
SiC (mp-11714) <1 1 1> <1 0 0> 0.106 325.7
Al (mp-134) <1 1 1> <0 1 0> 0.106 229.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.110 204.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.114 331.6
Si (mp-149) <1 1 1> <0 0 1> 0.114 315.1
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.120 255.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.122 315.1
CdS (mp-672) <1 0 1> <0 1 0> 0.136 229.6
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.142 280.6
C (mp-48) <1 0 1> <0 1 0> 0.145 255.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 34 33 0 -2 0
34 306 84 0 8 0
33 84 305 0 2 0
0 0 0 95 0 3
-2 8 2 0 28 0
0 0 0 3 0 29
Compliance Tensor Sij (10-12Pa-1)
7.6 -0.7 -0.6 0 0.9 0
-0.7 3.6 -0.9 0 -1 0
-0.6 -0.9 3.6 0 -0.1 0
0 0 0 10.5 0 -0.9
0.9 -1 -0.1 0 36.6 0
0 0 0 -0.9 0 34.4
Shear Modulus GV
70 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
2.53
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2V2CrO6 (mp-849330) 0.2147 0.061 4
Li4V3Cr3O12 (mp-850080) 0.1769 0.053 4
Li2MnCr2O6 (mp-850919) 0.1651 0.034 4
Li4Ti3V3O12 (mp-763632) 0.1582 0.059 4
Li4Cr3(FeO4)3 (mp-780090) 0.2079 0.077 4
Nb6C5 (mp-2760) 0.2505 0.000 2
V6C5 (mp-28731) 0.3157 0.000 2
V8C7 (mp-542730) 0.3609 0.009 2
Yb43Se45 (mp-684686) 0.2431 0.194 2
Fe7O8 (mp-32939) 0.3520 0.072 2
Sc6N2O5 (mp-773588) 0.2450 0.023 3
Li2V3O6 (mp-762271) 0.0771 0.069 3
Li5V5O12 (mp-762939) 0.3043 0.086 3
Li2(FeO2)3 (mp-763691) 0.1542 0.322 3
Li2(CoO2)3 (mp-764999) 0.1734 0.035 3
Li6Mn3Cr2Fe3O16 (mp-868267) 0.7113 0.076 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 Ti_pv O
Final Energy/Atom
-7.9095 eV
Corrected Energy
-91.2187 eV
-91.2187 eV = -87.0050 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)