TiS2
传统材料 TRAMP-ID: mp-1008676 · Space group: P6/mmm (#191)
Basic Information
Formula
TiS2
MP-ID
mp-1008676
Elements
2
Sites
3
Density
3.9375
g/cm³
Volume
47.23
ų
Cell a
4.3136
Å
Cell b
4.3136
Å
Cell c
2.9311
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.82 | 3.7356 | 5.5 | (1,0,-1,0) |
| 30.50 | 2.9311 | 2.0 | (0,0,0,1) |
| 39.06 | 2.3060 | 100.0 | (1,0,-1,1) |
| 41.89 | 2.1568 | 53.0 | (2,-1,-1,0) |
| 41.89 | 2.1568 | 26.5 | (1,1,-2,0) |
| 52.69 | 1.7372 | 1.2 | (2,-1,-1,1) |
| 58.60 | 1.5752 | 27.0 | (2,0,-2,1) |
| 63.47 | 1.4656 | 6.9 | (0,0,0,2) |
| 74.61 | 1.2721 | 8.4 | (3,-2,-1,1) |
| 74.61 | 1.2721 | 16.9 | (3,-1,-2,1) |
| 76.50 | 1.2452 | 3.9 | (3,-3,0,0) |
| 76.50 | 1.2452 | 7.9 | (3,0,-3,0) |
| 78.99 | 1.2122 | 21.7 | (2,-1,-1,2) |
Energy Properties
Formation Energy/atom
-0.32395
eV/atom
Energy/atom
-5.71404
eV/atom
Energy above Hull
1.2836
eV/atom
Uncorrected Energy
-5.3787
eV/atom
Volume/atom
15.74
ų
c/a Ratio
0.6795
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008676
Reference Citation
The crystal structure and related material properties of TiS2 were obtained from the Materials Project database (MP-ID: mp-1008676, 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_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31354651
_cell_length_b 4.31354651
_cell_length_c 2.93110900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000775
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti1 S2'
_cell_volume 47.23147800
_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 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.66666700 0.33333300 0.50000000 1.0
S S2 1 0.33333300 0.66666700 0.50000000 1.0
