TaSe2
Traditional Materials TRAMP-ID: mp-1019276 · Space group: P6_3/mmc (#194)
Basic Information
Formula
TaSe2
MP-ID
mp-1019276
Elements
2
Sites
6
Density
8.0227
g/cm³
Volume
140.28
ų
Cell a
3.4741
Å
Cell b
3.4741
Å
Cell c
13.4206
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 13.19 | 6.7103 | 100.0 | (0,0,0,2) |
| 29.69 | 3.0087 | 13.3 | (0,1,-1,0) |
| 29.69 | 3.0087 | 13.3 | (1,-1,0,0) |
| 29.69 | 3.0087 | 13.3 | (1,0,-1,0) |
| 30.45 | 2.9358 | 2.7 | (0,1,-1,1) |
| 30.45 | 2.9358 | 2.7 | (1,-1,0,1) |
| 30.45 | 2.9358 | 2.7 | (1,0,-1,1) |
| 32.62 | 2.7454 | 5.9 | (0,1,-1,2) |
| 32.62 | 2.7453 | 5.9 | (1,-1,0,2) |
| 32.62 | 2.7453 | 5.9 | (1,0,-1,2) |
| 35.97 | 2.4966 | 34.9 | (0,1,-1,3) |
| 35.97 | 2.4966 | 34.9 | (1,-1,0,3) |
| 35.97 | 2.4966 | 34.9 | (1,0,-1,3) |
| 40.32 | 2.2368 | 6.1 | (0,0,0,6) |
| 45.27 | 2.0029 | 18.9 | (0,1,-1,5) |
| 45.28 | 2.0029 | 18.9 | (1,-1,0,5) |
| 45.28 | 2.0029 | 18.9 | (1,0,-1,5) |
| 50.87 | 1.7951 | 1.6 | (0,1,-1,6) |
| 50.87 | 1.7951 | 3.2 | (1,0,-1,6) |
| 52.69 | 1.7371 | 10.6 | (1,-2,1,0) |
| 52.69 | 1.7371 | 10.6 | (1,1,-2,0) |
| 52.69 | 1.7370 | 10.6 | (2,-1,-1,0) |
| 54.57 | 1.6816 | 5.5 | (1,-2,1,2) |
| 54.57 | 1.6816 | 5.5 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.93205
eV/atom
Energy/atom
-26.67037
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6704
eV/atom
Volume/atom
23.38
ų
c/a Ratio
3.8631
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7076
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.012170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
0.703
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019276
Reference Citation
The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-1019276, 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_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47408152
_cell_length_b 3.47412034
_cell_length_c 13.42058964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99965033
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta2 Se4'
_cell_volume 140.27769525
_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
Ta Ta0 1 0.33335303 0.66670606 0.25000000 1.0
Ta Ta1 1 0.66664697 0.33329394 0.75000000 1.0
Se Se2 1 0.33331915 0.66663731 0.87410761 1.0
Se Se3 1 0.66668085 0.33336269 0.12589239 1.0
Se Se4 1 0.66668085 0.33336269 0.37410761 1.0
Se Se5 1 0.33331915 0.66663731 0.62589239 1.0
