TaSe2
Traditional Materials TRAMP-ID: mp-8954 · Space group: Fmm2 (#42)
Basic Information
Formula
TaSe2
MP-ID
mp-8954
Elements
2
Sites
3
Density
4.4302
g/cm³
Volume
127.02
ų
Cell a
3.4726
Å
Cell b
3.4738
Å
Cell c
12.2801
Å
α Angle
85.95
°
β Angle
81.87
°
γ Angle
60.01
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
No
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 |
|---|---|---|---|
| 7.27 | 12.1567 | 100.0 | (0,0,1) |
| 14.57 | 6.0784 | 6.7 | (0,0,2) |
| 29.69 | 3.0088 | 1.5 | (0,1,0) |
| 29.93 | 2.9850 | 2.8 | (1,1,0) |
| 29.93 | 2.9850 | 2.8 | (1,0,0) |
| 30.61 | 2.9207 | 2.3 | (0,1,1) |
| 31.73 | 2.8198 | 1.1 | (1,1,-1) |
| 31.73 | 2.8198 | 1.1 | (1,1,2) |
| 31.73 | 2.8198 | 2.3 | (1,0,-1) |
| 33.22 | 2.6965 | 1.4 | (0,1,2) |
| 33.22 | 2.6965 | 1.4 | (0,1,-2) |
| 35.08 | 2.5579 | 5.6 | (1,1,-2) |
| 35.08 | 2.5579 | 1.9 | (1,0,3) |
| 37.22 | 2.4157 | 2.1 | (0,1,3) |
| 37.22 | 2.4157 | 2.1 | (0,1,-3) |
| 39.64 | 2.2737 | 2.0 | (1,1,-3) |
| 39.64 | 2.2737 | 4.1 | (1,1,4) |
| 39.64 | 2.2737 | 2.0 | (1,0,4) |
| 42.27 | 2.1382 | 1.7 | (0,1,4) |
| 42.27 | 2.1382 | 1.7 | (0,1,-4) |
| 44.73 | 2.0261 | 1.0 | (0,0,6) |
| 45.11 | 2.0098 | 1.1 | (1,1,-4) |
| 45.11 | 2.0098 | 2.2 | (1,1,5) |
| 45.11 | 2.0098 | 1.1 | (1,0,5) |
Energy Properties
Formation Energy/atom
-0.91297
eV/atom
Energy/atom
-26.65129
eV/atom
Energy above Hull
0.0191
eV/atom
Uncorrected Energy
-26.6513
eV/atom
Volume/atom
42.34
ų
c/a Ratio
3.5363
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8472
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006670
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
0.690
Family
Binary Alloy
Matrix Element
Se · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8954
Reference Citation
The crystal structure and related material properties of TaSe2 were obtained from the Materials Project database (MP-ID: mp-8954, 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 3.47257483
_cell_length_b 3.47382390
_cell_length_c 12.28010817
_cell_angle_alpha 85.94753635
_cell_angle_beta 81.87171269
_cell_angle_gamma 60.01186121
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta1 Se2'
_cell_volume 127.01620563
_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 0.08150908 0.83698384 0.00000000 1.0
Se Se1 1 0.81666450 0.50350908 0.86316192 1.0
Se Se2 1 0.67982742 0.50350908 0.13683808 1.0
