Basic Information
Formula
TaInS2
MP-ID
mp-1101055
Elements
3
Sites
8
Density
7.2575
g/cm³
Volume
164.69
ų
Cell a
3.3121
Å
Cell b
3.3121
Å
Cell c
17.3397
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.03
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 10.20 | 8.6699 | 46.0 | (0,0,0,2) |
| 20.49 | 4.3349 | 73.2 | (0,0,0,4) |
| 31.18 | 2.8688 | 28.4 | (1,-1,0,0) |
| 31.19 | 2.8676 | 56.7 | (1,0,-1,0) |
| 31.61 | 2.8303 | 1.9 | (1,-1,0,1) |
| 31.62 | 2.8292 | 3.9 | (1,0,-1,1) |
| 32.89 | 2.7235 | 1.6 | (1,-1,0,2) |
| 32.90 | 2.7226 | 3.1 | (1,0,-1,2) |
| 37.60 | 2.3923 | 50.0 | (1,-1,0,4) |
| 37.61 | 2.3917 | 100.0 | (1,0,-1,4) |
| 40.82 | 2.2105 | 1.1 | (1,-1,0,5) |
| 40.83 | 2.2100 | 2.2 | (1,0,-1,5) |
| 41.67 | 2.1675 | 15.0 | (0,0,0,8) |
| 44.50 | 2.0360 | 2.7 | (1,-1,0,6) |
| 44.51 | 2.0356 | 5.5 | (1,0,-1,6) |
| 52.80 | 1.7340 | 1.2 | (0,0,0,10) |
| 52.95 | 1.7294 | 16.9 | (1,-1,0,8) |
| 52.96 | 1.7291 | 33.9 | (1,0,-1,8) |
| 55.49 | 1.6561 | 20.5 | (2,-1,-1,0) |
| 55.51 | 1.6554 | 10.3 | (1,1,-2,0) |
| 56.58 | 1.6267 | 2.6 | (2,-1,-1,2) |
| 56.60 | 1.6260 | 1.3 | (1,1,-2,2) |
| 59.78 | 1.5470 | 17.0 | (2,-1,-1,4) |
| 59.80 | 1.5465 | 8.5 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-1.07340
eV/atom
Energy/atom
-6.79862
eV/atom
Energy above Hull
0.0313
eV/atom
Uncorrected Energy
-6.5471
eV/atom
Volume/atom
20.59
ų
c/a Ratio
5.2352
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
S · 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
0.2422
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.396%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4803
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101055
Reference Citation
The crystal structure and related material properties of TaInS2 were obtained from the Materials Project database (MP-ID: mp-1101055, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TaInS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31211583
_cell_length_b 3.31211583
_cell_length_c 17.33971105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.02566883
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaInS2
_chemical_formula_sum 'Ta2 In2 S4'
_cell_volume 164.69147906
_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 -0.00021733 0.00021733 0.75000000 1.0
Ta Ta1 1 0.00021733 -0.00021733 0.25000000 1.0
In In2 1 -0.00000000 0.00000000 0.50000000 1.0
In In3 1 -0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.66656381 0.33343619 0.66038910 1.0
S S5 1 0.33343619 0.66656381 0.33961090 1.0
S S6 1 0.33343619 0.66656381 0.16038910 1.0
S S7 1 0.66656381 0.33343619 0.83961090 1.0
