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TiS2

Elasticity Data ELA

MP-ID: mp-1042098 · Space group: I-42d (#122)

Basic Information

Formula
TiS2
MP-ID
mp-1042098
Elements
2
Sites
6
Density
2.1790
g/cm³
Volume
170.70
ų
Cell a
6.4991
Å
Cell b
6.4991
Å
Cell c
6.4991
Å
α Angle
126.72
°
β Angle
126.72
°
γ Angle
78.71
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.59 5.0418 91.1 (1,0,0)
28.00 3.1866 100.0 (1,1,0)
30.68 2.9140 1.3 (1,-1,1)
30.78 2.9046 7.4 (2,1,-1)
35.58 2.5229 14.1 (1,0,1)
43.94 2.0605 22.2 (0,0,2)
44.02 2.0572 16.5 (2,1,0)
47.80 1.9030 36.7 (3,1,-1)
47.87 1.9003 2.0 (3,2,-2)
52.92 1.7303 23.5 (2,0,1)
54.61 1.6806 6.4 (3,0,0)
57.77 1.5959 11.6 (1,0,2)
57.94 1.5918 6.7 (3,2,-1)
59.57 1.5519 9.5 (3,3,-2)
63.89 1.4570 5.7 (2,-2,2)
66.84 1.3997 5.4 (2,-1,2)
66.99 1.3969 3.3 (4,1,-1)
67.14 1.3942 1.8 (4,3,-3)
71.15 1.3251 3.8 (1,1,2)
72.59 1.3024 2.3 (3,0,1)
75.61 1.2576 1.3 (4,3,-2)
75.70 1.2564 2.3 (4,4,-4)
76.91 1.2396 7.3 (4,2,-1)
83.49 1.1579 3.4 (1,0,3)
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Energy Properties

Formation Energy/atom
-1.38024
eV/atom
Energy/atom
-6.77034
eV/atom
Energy above Hull
0.2273
eV/atom
Uncorrected Energy
-6.4350
eV/atom
Volume/atom
28.45
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.615
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
6.954
GPa
GVRH
8.086
GPa
Young's Modulus E
17.482
GPa
Poisson Ratio ν
0.081
Pugh Ratio K/G
0.860
Vickers Hardness Est.
5.104
GPa
Ductility
Ductile
Anisotropy
0.898
Lame λ
1.563
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8980
Homogeneous Poisson ν
0.0810
Debye Temperature
205.0
K
Sound Velocity
2,102.4
m/s
Homogeneity
0.0810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1042098
Reference Citation

The crystal structure and related material properties of TiS2 were obtained from the Materials Project database (MP-ID: mp-1042098, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49911858
_cell_length_b   6.49911858
_cell_length_c   6.49911858
_cell_angle_alpha   126.72127604
_cell_angle_beta   126.72127604
_cell_angle_gamma   78.70587052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti2 S4'
_cell_volume   170.69679108
_cell_formula_units_Z   2
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  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.87500000  0.91627900  0.54127900  1.0
  S  S3  1  0.08372100  0.62500000  0.95872100  1.0
  S  S4  1  0.37500000  0.33372100  0.45872100  1.0
  S  S5  1  0.66627900  0.12500000  0.04127900  1.0
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