TiS2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1008682 · Space group: I4/mmm (#139)
Basic Information
Formula
TiS2
MP-ID
mp-1008682
Elements
2
Sites
3
Density
3.9162
g/cm³
Volume
47.49
ų
Cell a
5.2736
Å
Cell b
5.2736
Å
Cell c
5.2736
Å
α Angle
145.22
°
β Angle
145.22
°
γ Angle
50.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.56 | 4.7794 | 26.8 | (1,1,-1) |
| 40.24 | 2.2409 | 100.0 | (2,1,-2) |
| 40.47 | 2.2289 | 59.2 | (1,-1,0) |
| 44.87 | 2.0200 | 9.6 | (2,0,-1) |
| 56.28 | 1.6346 | 17.4 | (3,2,-3) |
| 57.88 | 1.5931 | 4.2 | (3,3,-3) |
| 58.57 | 1.5761 | 17.9 | (1,-1,1) |
| 62.00 | 1.4968 | 3.3 | (2,0,-2) |
| 73.00 | 1.2961 | 8.0 | (4,2,-3) |
| 73.45 | 1.2892 | 29.3 | (3,0,-2) |
| 80.36 | 1.1949 | 2.8 | (4,4,-4) |
| 85.60 | 1.1346 | 9.9 | (4,1,-3) |
| 86.95 | 1.1204 | 5.1 | (4,2,-4) |
| 87.54 | 1.1145 | 5.7 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-1.16335
eV/atom
Energy/atom
-6.55344
eV/atom
Energy above Hull
0.4442
eV/atom
Uncorrected Energy
-6.2181
eV/atom
Volume/atom
15.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0102
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000220
μB/ų
Elastic Properties
KVRH
60.041
GPa
GVRH
32.196
GPa
Young's Modulus E
81.941
GPa
Poisson Ratio ν
0.273
Pugh Ratio K/G
1.865
Vickers Hardness Est.
4.353
GPa
Ductility
Brittle
Anisotropy
10.186
Lame λ
38.577
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
S · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.1860
Homogeneous Poisson ν
0.2730
Debye Temperature
378.4
K
Sound Velocity
3,191.8
m/s
Homogeneity
0.2730
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008682
Reference Citation
The crystal structure and related material properties of TiS2 were obtained from the Materials Project database (MP-ID: mp-1008682, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27358045
_cell_length_b 5.27358045
_cell_length_c 5.27358045
_cell_angle_alpha 145.22135153
_cell_angle_beta 145.22135153
_cell_angle_gamma 50.00478275
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume 47.48847673
_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
Ti Ti0 1 0.50000000 0.50000000 0.00000000 1.0
S S1 1 0.86310400 0.86310400 0.00000000 1.0
S S2 1 0.13689600 0.13689600 0.00000000 1.0
