Basic Information
Formula
LiTiS2
MP-ID
mp-1001784
Elements
3
Sites
4
Density
3.0482
g/cm³
Volume
64.79
ų
Cell a
3.5121
Å
Cell b
3.5121
Å
Cell c
6.3954
Å
α Angle
74.06
°
β Angle
74.06
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 14.60 | 6.0654 | 82.0 | (0,0,1) |
| 29.45 | 3.0327 | 1.1 | (0,0,2) |
| 29.78 | 3.0000 | 29.0 | (1,0,0) |
| 31.00 | 2.8847 | 3.1 | (1,1,0) |
| 35.50 | 2.5285 | 50.0 | (1,0,-1) |
| 35.50 | 2.5285 | 100.0 | (1,1,2) |
| 38.58 | 2.3338 | 6.1 | (1,1,-1) |
| 38.58 | 2.3338 | 3.0 | (1,0,2) |
| 44.83 | 2.0218 | 1.1 | (0,0,3) |
| 45.92 | 1.9761 | 9.9 | (1,0,-2) |
| 45.92 | 1.9761 | 4.9 | (0,1,-2) |
| 50.08 | 1.8215 | 33.0 | (1,1,-2) |
| 50.08 | 1.8215 | 16.5 | (1,0,3) |
| 52.08 | 1.7561 | 15.0 | (2,1,1) |
| 52.08 | 1.7561 | 30.0 | (1,-1,0) |
| 54.39 | 1.6868 | 4.2 | (2,1,0) |
| 54.39 | 1.6868 | 8.5 | (1,-1,1) |
| 61.12 | 1.5164 | 8.3 | (0,0,4) |
| 61.15 | 1.5155 | 2.0 | (2,0,1) |
| 61.15 | 1.5155 | 1.0 | (0,2,1) |
| 64.08 | 1.4532 | 6.3 | (1,0,4) |
| 64.62 | 1.4423 | 14.8 | (2,2,0) |
| 64.62 | 1.4423 | 7.4 | (0,2,2) |
| 71.93 | 1.3127 | 1.1 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-1.67388
eV/atom
Energy/atom
-6.19368
eV/atom
Energy above Hull
0.0033
eV/atom
Uncorrected Energy
-9.4623
eV/atom
Volume/atom
16.20
ų
c/a Ratio
1.8209
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9745
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.015040
μB/ų
Elastic Properties
KVRH
60.842
GPa
GVRH
39.777
GPa
Young's Modulus E
97.979
GPa
Poisson Ratio ν
0.232
Pugh Ratio K/G
1.530
Vickers Hardness Est.
7.492
GPa
Ductility
Ductile
Anisotropy
0.526
Lame λ
34.324
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5260
Homogeneous Poisson ν
0.2320
Debye Temperature
470.8
K
Sound Velocity
4,002.0
m/s
Homogeneity
0.2320
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001784
Reference Citation
The crystal structure and related material properties of LiTiS2 were obtained from the Materials Project database (MP-ID: mp-1001784, 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_LiTiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51214395
_cell_length_b 3.51214334
_cell_length_c 6.39536064
_cell_angle_alpha 74.06269607
_cell_angle_beta 74.06270495
_cell_angle_gamma 59.99999541
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiS2
_chemical_formula_sum 'Li1 Ti1 S2'
_cell_volume 64.79383337
_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 0.50000000 0.50000000 0.50000000 1.0
Ti Ti1 1 -0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.74541240 0.74541240 0.76376281 1.0
S S3 1 0.25458760 0.25458760 0.23623719 1.0
