material

LiTiTe2

ID:

mp-10189

DOI:

10.17188/1186716


Tags: Lithium titanium telluride

Material Details

Final Magnetic Moment
0.983 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.825 eV

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

Energy Above Hull / Atom
0.008 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
5.42 g/cm3

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

Decomposes To
Li2Te + TiTe2 + Ti3Te4
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 1 0> 0.003 190.6
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.005 190.6
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.006 238.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.006 179.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 124.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 124.1
Si (mp-149) <1 0 0> <1 1 0> 0.007 238.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.013 165.0
SiC (mp-8062) <1 0 0> <1 1 0> 0.015 95.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.018 261.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.021 124.1
Mg (mp-153) <1 1 0> <0 0 1> 0.024 289.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.027 220.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.033 261.9
C (mp-48) <0 0 1> <1 0 0> 0.034 165.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.037 261.9
Mg (mp-153) <0 0 1> <1 0 0> 0.038 165.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.045 261.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.045 220.1
MgO (mp-1265) <1 0 0> <1 1 0> 0.046 238.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.047 220.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.050 190.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.051 137.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.053 261.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.053 96.5
CdSe (mp-2691) <1 0 0> <1 1 0> 0.055 190.6
SiC (mp-7631) <1 1 1> <1 0 1> 0.057 246.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.060 275.1
C (mp-66) <1 1 1> <0 0 1> 0.063 261.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.063 248.0
Al (mp-134) <1 1 0> <1 0 0> 0.067 137.5
SiC (mp-8062) <1 1 0> <1 1 1> 0.068 297.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.069 248.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.073 179.2
GaSb (mp-1156) <1 0 0> <1 1 0> 0.074 190.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.076 165.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.077 165.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.081 137.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.084 247.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.085 220.1
Au (mp-81) <1 1 0> <1 0 0> 0.088 247.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.089 124.1
C (mp-48) <1 0 0> <1 0 1> 0.089 153.8
Mg (mp-153) <1 1 1> <1 1 0> 0.091 238.2
CdS (mp-672) <1 1 0> <1 0 0> 0.093 247.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.094 220.1
CdS (mp-672) <1 0 0> <1 1 0> 0.094 142.9
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.095 285.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.099 110.0
PbSe (mp-2201) <1 0 0> <1 1 0> 0.102 190.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 16 27 -1 0 -0
16 71 27 1 -0 -0
27 27 60 0 0 -0
-1 1 0 29 -0 -0
0 -0 0 -0 29 -1
-0 -0 -0 -0 -1 27
Compliance Tensor Sij (10-12Pa-1)
17.3 -1 -7.4 0.7 0 0
-1 17.3 -7.4 -0.7 0 0
-7.4 -7.4 23.5 0 0 0
0.7 -0.7 0 34.4 0 0
0 0 0 0 34.4 1.3
0 0 0 0 1.3 36.4
Shear Modulus GV
26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ti_pv Te
Final Energy/Atom
-4.8484 eV
Corrected Energy
-19.3935 eV
-19.3935 eV = -19.3935 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44908

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)