TaS2
Traditional Materials TRAMP-ID: mp-1179413 · Space group: P6/mmm (#191)
Basic Information
Formula
TaS2
MP-ID
mp-1179413
Elements
2
Sites
3
Density
5.3615
g/cm³
Volume
75.90
ų
Cell a
3.0539
Å
Cell b
3.0539
Å
Cell c
9.3981
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.41 | 9.3981 | 100.0 | (0,0,0,1) |
| 18.89 | 4.6991 | 7.6 | (0,0,0,2) |
| 28.49 | 3.1327 | 8.1 | (0,0,0,3) |
| 33.89 | 2.6447 | 29.2 | (1,0,-1,0) |
| 35.25 | 2.5458 | 27.9 | (1,0,-1,1) |
| 38.31 | 2.3495 | 6.9 | (0,0,0,4) |
| 39.08 | 2.3048 | 8.6 | (1,0,-1,2) |
| 44.85 | 2.0209 | 14.3 | (1,0,-1,3) |
| 48.43 | 1.8796 | 1.9 | (0,0,0,5) |
| 52.07 | 1.7565 | 16.8 | (1,0,-1,4) |
| 60.42 | 1.5321 | 6.0 | (1,0,-1,5) |
| 60.65 | 1.5269 | 5.3 | (2,-1,-1,0) |
| 61.53 | 1.5072 | 5.7 | (2,-1,-1,1) |
| 64.13 | 1.4522 | 2.2 | (2,-1,-1,2) |
| 68.34 | 1.3726 | 2.8 | (2,-1,-1,3) |
| 68.34 | 1.3726 | 1.4 | (1,1,-2,3) |
| 69.78 | 1.3477 | 1.7 | (1,0,-1,6) |
| 71.32 | 1.3224 | 3.3 | (2,0,-2,0) |
| 72.13 | 1.3095 | 3.6 | (2,0,-2,1) |
| 74.05 | 1.2803 | 5.9 | (2,-1,-1,4) |
| 74.55 | 1.2729 | 1.4 | (2,0,-2,2) |
| 78.51 | 1.2183 | 2.8 | (2,0,-2,3) |
| 80.17 | 1.1972 | 2.7 | (1,0,-1,7) |
| 81.16 | 1.1852 | 1.7 | (2,-1,-1,5) |
Energy Properties
Formation Energy/atom
0.22343
eV/atom
Energy/atom
-6.49048
eV/atom
Energy above Hull
1.6045
eV/atom
Uncorrected Energy
-6.1551
eV/atom
Volume/atom
25.30
ų
c/a Ratio
3.0775
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0111
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
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
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1179413
Reference Citation
The crystal structure and related material properties of TaS2 were obtained from the Materials Project database (MP-ID: mp-1179413, 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 3.05385611
_cell_length_b 3.05385611
_cell_length_c 9.39814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000234
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaS2
_chemical_formula_sum 'Ta1 S2'
_cell_volume 75.90488349
_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 0.00000000 0.00000000 0.50000000 1.0
S S1 1 0.00000000 0.00000000 0.74970400 1.0
S S2 1 0.00000000 0.00000000 0.25029600 1.0
