Basic Information
Formula
LiTiTe2
MP-ID
mp-10189
Elements
3
Sites
4
Density
5.3952
g/cm³
Volume
95.41
ų
Cell a
4.0021
Å
Cell b
4.0022
Å
Cell c
6.8786
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.87 | 6.8786 | 13.9 | (0,0,0,1) |
| 25.70 | 3.4660 | 10.5 | (1,0,-1,0) |
| 25.91 | 3.4393 | 25.7 | (0,0,0,2) |
| 28.84 | 3.0952 | 50.0 | (0,1,-1,1) |
| 28.84 | 3.0952 | 100.0 | (1,0,-1,1) |
| 36.82 | 2.4413 | 17.4 | (0,1,-1,2) |
| 36.82 | 2.4413 | 34.9 | (1,0,-1,2) |
| 45.32 | 2.0011 | 27.4 | (1,1,-2,0) |
| 45.32 | 2.0011 | 13.7 | (2,-1,-1,0) |
| 47.31 | 1.9214 | 1.8 | (1,1,-2,1) |
| 47.55 | 1.9123 | 38.6 | (1,0,-1,3) |
| 52.83 | 1.7330 | 1.1 | (2,0,-2,0) |
| 52.94 | 1.7296 | 14.7 | (1,1,-2,2) |
| 52.94 | 1.7296 | 7.3 | (2,-1,-1,2) |
| 53.27 | 1.7196 | 7.8 | (0,0,0,4) |
| 54.61 | 1.6805 | 8.2 | (0,2,-2,1) |
| 54.61 | 1.6805 | 16.4 | (2,0,-2,1) |
| 59.75 | 1.5476 | 4.1 | (0,2,-2,2) |
| 59.75 | 1.5476 | 8.1 | (2,0,-2,2) |
| 60.06 | 1.5405 | 1.1 | (0,1,-1,4) |
| 60.06 | 1.5405 | 2.2 | (1,0,-1,4) |
| 67.78 | 1.3825 | 4.4 | (0,2,-2,3) |
| 67.78 | 1.3825 | 8.7 | (2,0,-2,3) |
| 72.47 | 1.3042 | 12.2 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-1.03605
eV/atom
Energy/atom
-5.05881
eV/atom
Energy above Hull
0.0159
eV/atom
Uncorrected Energy
-17.5286
eV/atom
Volume/atom
23.85
ų
c/a Ratio
1.7187
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0014
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010490
μB/ų
Elastic Properties
KVRH
35.309
GPa
GVRH
27.015
GPa
Young's Modulus E
64.576
GPa
Poisson Ratio ν
0.195
Pugh Ratio K/G
1.307
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.298
Lame λ
17.299
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
3.3194
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.501%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4643
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10189
Reference Citation
The crystal structure and related material properties of LiTiTe2 were obtained from the Materials Project database (MP-ID: mp-10189, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiTiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00214489
_cell_length_b 4.00214617
_cell_length_c 6.87854798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998950
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiTe2
_chemical_formula_sum 'Li1 Ti1 Te2'
_cell_volume 95.41424153
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 -0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 -0.00000000 0.00000000 -0.00000000 1.0
Te Te2 1 0.33333300 0.66666700 0.23863635 1.0
Te Te3 1 0.66666700 0.33333300 0.76136365 1.0
