Basic Information
Formula
TlCrS2
MP-ID
mp-9630
Elements
3
Sites
4
Density
6.4174
g/cm³
Volume
82.93
ų
Cell a
7.6755
Å
Cell b
7.6755
Å
Cell c
7.6755
Å
α Angle
27.13
°
β Angle
27.13
°
γ Angle
27.13
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 11.98 | 7.3888 | 70.9 | (1,1,1) |
| 24.09 | 3.6944 | 60.5 | (2,2,2) |
| 28.92 | 3.0874 | 100.0 | (1,0,0) |
| 29.77 | 3.0013 | 47.6 | (1,0,1) |
| 29.77 | 3.0013 | 23.8 | (1,1,0) |
| 32.96 | 2.7172 | 73.9 | (2,1,1) |
| 35.19 | 2.5503 | 76.4 | (2,1,2) |
| 35.19 | 2.5503 | 38.2 | (2,2,1) |
| 36.48 | 2.4629 | 20.1 | (3,3,3) |
| 40.61 | 2.2217 | 52.4 | (3,2,2) |
| 43.71 | 2.0711 | 16.8 | (3,2,3) |
| 43.71 | 2.0711 | 8.4 | (3,3,2) |
| 49.33 | 1.8472 | 10.2 | (4,4,4) |
| 50.52 | 1.8066 | 15.9 | (4,3,3) |
| 50.72 | 1.8001 | 17.5 | (1,-1,0) |
| 50.72 | 1.8001 | 34.9 | (1,0,-1) |
| 52.31 | 1.7489 | 4.8 | (2,0,1) |
| 52.31 | 1.7489 | 4.8 | (1,0,2) |
| 52.31 | 1.7489 | 4.8 | (2,1,0) |
| 54.20 | 1.6924 | 14.0 | (4,3,4) |
| 54.20 | 1.6924 | 7.0 | (4,4,3) |
| 56.90 | 1.6182 | 11.9 | (3,1,2) |
| 56.90 | 1.6182 | 11.9 | (2,1,3) |
| 56.90 | 1.6182 | 11.9 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.82102
eV/atom
Energy/atom
-5.89585
eV/atom
Energy above Hull
0.0163
eV/atom
Uncorrected Energy
-21.9001
eV/atom
Volume/atom
20.73
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.036170
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
0.3623
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.728%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4702
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.077
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-9630
Reference Citation
The crystal structure and related material properties of TlCrS2 were obtained from the Materials Project database (MP-ID: mp-9630, 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_TlCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67553927
_cell_length_b 7.67553927
_cell_length_c 7.67554021
_cell_angle_alpha 27.12632428
_cell_angle_beta 27.12632428
_cell_angle_gamma 27.12633513
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCrS2
_chemical_formula_sum 'Tl1 Cr1 S2'
_cell_volume 82.93330985
_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
Tl Tl0 1 0.83365724 0.83365724 0.83365724 1.0
Cr Cr1 1 0.00020145 0.00020145 0.00020145 1.0
S S2 1 0.39065209 0.39065209 0.39065209 1.0
S S3 1 0.60878922 0.60878922 0.60878922 1.0
