Basic Information
Formula
TiS
MP-ID
mp-1018028
Elements
2
Sites
2
Density
4.4630
g/cm³
Volume
29.74
ų
Cell a
3.2670
Å
Cell b
3.2673
Å
Cell c
3.2171
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 27.73 | 3.2171 | 6.8 | (0,0,0,1) |
| 31.62 | 2.8297 | 44.4 | (0,1,-1,0) |
| 31.62 | 2.8294 | 44.3 | (1,-1,0,0) |
| 31.62 | 2.8294 | 44.3 | (1,0,-1,0) |
| 42.55 | 2.1247 | 100.0 | (0,1,-1,1) |
| 42.55 | 2.1246 | 100.0 | (1,-1,0,1) |
| 42.55 | 2.1246 | 100.0 | (1,0,-1,1) |
| 56.31 | 1.6337 | 26.5 | (1,-2,1,0) |
| 56.31 | 1.6337 | 26.5 | (1,1,-2,0) |
| 56.32 | 1.6335 | 26.5 | (2,-1,-1,0) |
| 57.28 | 1.6085 | 25.1 | (0,0,0,2) |
| 63.91 | 1.4566 | 1.1 | (1,-2,1,1) |
| 63.91 | 1.4566 | 1.1 | (1,1,-2,1) |
| 63.92 | 1.4565 | 1.1 | (2,-1,-1,1) |
| 66.03 | 1.4148 | 4.3 | (0,2,-2,0) |
| 66.04 | 1.4147 | 4.3 | (2,-2,0,0) |
| 66.04 | 1.4147 | 4.3 | (2,0,-2,0) |
| 66.91 | 1.3984 | 8.3 | (0,1,-1,2) |
| 66.91 | 1.3984 | 8.3 | (1,-1,0,2) |
| 66.91 | 1.3984 | 8.3 | (1,0,-1,2) |
| 73.06 | 1.2951 | 17.5 | (0,2,-2,1) |
| 73.07 | 1.2950 | 17.5 | (2,-2,0,1) |
| 73.07 | 1.2950 | 17.5 | (2,0,-2,1) |
| 84.54 | 1.1462 | 15.7 | (1,-2,1,2) |
Energy Properties
Formation Energy/atom
-1.71936
eV/atom
Energy/atom
-7.73581
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1061
eV/atom
Volume/atom
14.87
ų
c/a Ratio
0.9847
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
139.693
GPa
GVRH
101.235
GPa
Young's Modulus E
244.615
GPa
Poisson Ratio ν
0.208
Pugh Ratio K/G
1.380
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.486
Lame λ
72.203
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.709
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018028
Reference Citation
The crystal structure and related material properties of TiS were obtained from the Materials Project database (MP-ID: mp-1018028, 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_TiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26700950
_cell_length_b 3.26733206
_cell_length_c 3.21706211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99676583
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS
_chemical_formula_sum 'Ti1 S1'
_cell_volume 29.74047509
_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 -0.00000568 -0.00001137 -0.00000000 1.0
S S1 1 0.33330568 0.66661137 0.50000000 1.0
