Basic Information
Formula
TaS2
MP-ID
mp-10014
Elements
2
Sites
3
Density
6.6658
g/cm³
Volume
61.05
ų
Cell a
6.6153
Å
Cell b
6.6153
Å
Cell c
6.6153
Å
α Angle
29.22
°
β Angle
29.22
°
γ Angle
29.22
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 13.99 | 6.3284 | 100.0 | (1,1,1) |
| 28.20 | 3.1642 | 7.1 | (2,2,2) |
| 31.30 | 2.8575 | 22.5 | (1,0,0) |
| 31.30 | 2.8575 | 11.3 | (0,1,0) |
| 32.38 | 2.7651 | 22.3 | (1,1,0) |
| 32.38 | 2.7651 | 11.2 | (1,0,1) |
| 36.39 | 2.4687 | 11.6 | (1,1,2) |
| 36.39 | 2.4687 | 11.6 | (2,1,1) |
| 36.39 | 2.4687 | 11.6 | (1,2,1) |
| 39.17 | 2.2999 | 11.1 | (1,2,2) |
| 39.17 | 2.2999 | 22.2 | (2,2,1) |
| 42.87 | 2.1095 | 5.8 | (3,3,3) |
| 45.88 | 1.9778 | 7.2 | (2,2,3) |
| 45.88 | 1.9778 | 14.4 | (3,2,2) |
| 49.71 | 1.8342 | 5.0 | (2,3,3) |
| 49.71 | 1.8342 | 10.0 | (3,3,2) |
| 55.03 | 1.6688 | 5.4 | (1,0,-1) |
| 55.03 | 1.6688 | 10.8 | (1,-1,0) |
| 57.08 | 1.6137 | 2.7 | (0,1,2) |
| 57.08 | 1.6137 | 13.7 | (2,1,0) |
| 58.13 | 1.5868 | 2.2 | (3,3,4) |
| 58.13 | 1.5868 | 4.5 | (4,3,3) |
| 58.32 | 1.5821 | 4.5 | (4,4,4) |
| 62.70 | 1.4819 | 3.3 | (4,3,4) |
Energy Properties
Formation Energy/atom
-1.38107
eV/atom
Energy/atom
-8.09498
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7244
eV/atom
Volume/atom
20.35
ų
c/a Ratio
1.0000
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
27.546
GPa
GVRH
18.066
GPa
Young's Modulus E
44.475
GPa
Poisson Ratio ν
0.231
Pugh Ratio K/G
1.525
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
43.807
Lame λ
15.502
GPa
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
0.703
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10014
Reference Citation
The crystal structure and related material properties of TaS2 were obtained from the Materials Project database (MP-ID: mp-10014, 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_TaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61529007
_cell_length_b 6.61529017
_cell_length_c 6.61529102
_cell_angle_alpha 29.22328654
_cell_angle_beta 29.22328991
_cell_angle_gamma 29.22328705
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaS2
_chemical_formula_sum 'Ta1 S2'
_cell_volume 61.05212752
_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
Ta Ta0 1 0.16674899 0.16674899 0.16674899 1.0
S S1 1 0.58180508 0.58180508 0.58180508 1.0
S S2 1 0.41844593 0.41844593 0.41844593 1.0
