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TlInS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-690644 · Space group: C2/m (#12)

Basic Information

Formula
TlInS2
MP-ID
mp-690644
Elements
3
Sites
4
Density
4.7613
g/cm³
Volume
133.69
ų
Cell a
4.9045
Å
Cell b
4.9045
Å
Cell c
6.6334
Å
α Angle
67.24
°
β Angle
67.24
°
γ Angle
72.86
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.23 5.8162 17.4 (0,0,1)
19.92 4.4563 100.0 (1,0,0)
22.72 3.9131 13.1 (1,1,1)
25.75 3.4599 51.8 (1,1,0)
28.76 3.1037 5.0 (1,0,-1)
29.10 3.0685 35.4 (1,1,2)
30.70 2.9125 39.7 (1,-1,0)
30.75 2.9081 19.8 (0,0,2)
31.09 2.8770 56.7 (1,0,2)
34.44 2.6042 4.7 (1,-1,1)
38.53 2.3364 6.4 (2,0,1)
39.52 2.2804 19.6 (2,1,2)
40.48 2.2282 31.0 (2,0,0)
42.03 2.1497 32.6 (1,0,-2)
42.14 2.1446 22.9 (2,1,0)
42.81 2.1125 24.7 (2,0,2)
44.00 2.0579 15.2 (1,-1,2)
44.84 2.0215 4.1 (1,0,3)
46.41 1.9565 12.3 (2,2,2)
47.06 1.9312 1.2 (2,2,1)
47.08 1.9301 1.8 (2,1,3)
48.71 1.8695 10.4 (2,-1,0)
49.72 1.8338 4.6 (1,1,-2)
51.60 1.7715 2.6 (2,1,-1)
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Energy Properties

Formation Energy/atom
-0.24371
eV/atom
Energy/atom
-3.59507
eV/atom
Energy above Hull
0.5335
eV/atom
Uncorrected Energy
-3.3436
eV/atom
Volume/atom
33.42
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

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
0.0650
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.138%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4436
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-59.324
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.269
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-690644
Reference Citation

The crystal structure and related material properties of TlInS2 were obtained from the Materials Project database (MP-ID: mp-690644, database version v2026.09.28).

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TlInS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90447269
_cell_length_b   4.90447269
_cell_length_c   6.63336096
_cell_angle_alpha   67.23990732
_cell_angle_beta   67.23990732
_cell_angle_gamma   72.86138592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInS2
_chemical_formula_sum   'Tl1 In1 S2'
_cell_volume   133.68917908
_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  0.00000000  0.00000000  0.00000000  1.0
  In  In1  1  0.00000000  0.00000000  0.50000000  1.0
  S  S2  1  0.58368800  0.58368800  0.81718300  1.0
  S  S3  1  0.41631200  0.41631200  0.18281700  1.0
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