Basic Information
Formula
TaInSe2
MP-ID
mp-999136
Elements
3
Sites
4
Density
7.8596
g/cm³
Volume
95.85
ų
Cell a
3.4410
Å
Cell b
3.4410
Å
Cell c
9.3479
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 9.46 | 9.3479 | 97.4 | (0,0,0,1) |
| 18.99 | 4.6740 | 47.4 | (0,0,0,2) |
| 28.65 | 3.1160 | 4.3 | (0,0,0,3) |
| 29.99 | 2.9800 | 47.9 | (1,0,-1,0) |
| 29.99 | 2.9799 | 23.8 | (0,1,-1,0) |
| 31.51 | 2.8392 | 59.5 | (1,0,-1,1) |
| 31.51 | 2.8392 | 30.0 | (0,1,-1,1) |
| 35.73 | 2.5127 | 29.1 | (1,0,-1,2) |
| 35.73 | 2.5127 | 14.3 | (0,1,-1,2) |
| 38.52 | 2.3370 | 13.3 | (0,0,0,4) |
| 41.95 | 2.1536 | 100.0 | (1,0,-1,3) |
| 41.95 | 2.1536 | 50.1 | (0,1,-1,3) |
| 48.71 | 1.8696 | 3.5 | (0,0,0,5) |
| 49.57 | 1.8389 | 9.8 | (1,0,-1,4) |
| 49.57 | 1.8389 | 4.8 | (0,1,-1,4) |
| 53.24 | 1.7205 | 16.5 | (2,-1,-1,0) |
| 53.24 | 1.7205 | 16.5 | (1,1,-2,0) |
| 53.24 | 1.7205 | 16.5 | (1,-2,1,0) |
| 54.21 | 1.6921 | 2.8 | (2,-1,-1,1) |
| 54.21 | 1.6921 | 2.8 | (1,1,-2,1) |
| 54.21 | 1.6921 | 2.8 | (1,-2,1,1) |
| 57.04 | 1.6146 | 5.2 | (2,-1,-1,2) |
| 57.04 | 1.6146 | 5.2 | (1,1,-2,2) |
| 57.04 | 1.6146 | 5.2 | (1,-2,1,2) |
Energy Properties
Formation Energy/atom
-0.73818
eV/atom
Energy/atom
-25.68657
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.6866
eV/atom
Volume/atom
23.96
ų
c/a Ratio
2.7166
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.8162
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.234%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4656
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.602
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999136
Reference Citation
The crystal structure and related material properties of TaInSe2 were obtained from the Materials Project database (MP-ID: mp-999136, 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_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44100341
_cell_length_b 3.44095500
_cell_length_c 9.34789598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00045529
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInSe2
_chemical_formula_sum 'Ta1 In1 Se2'
_cell_volume 95.85319795
_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 0.33321517 0.66643135 0.50000000 1.0
In In1 1 0.00037848 0.00075596 0.00000000 1.0
Se Se2 1 0.99985267 0.99970634 0.67707679 1.0
Se Se3 1 0.99985267 0.99970634 0.32292321 1.0
