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Tl(CoS)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5501 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl(CoS)2
MP-ID
mp-5501
Elements
3
Sites
5
Density
7.0260
g/cm³
Volume
91.32
ų
Cell a
7.0665
Å
Cell b
7.0665
Å
Cell c
7.0665
Å
α Angle
149.37
°
β Angle
149.37
°
γ Angle
43.86
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.51 6.5552 3.5 (1,1,-1)
24.80 3.5897 67.0 (1,0,-1)
27.21 3.2776 40.5 (2,2,-2)
31.52 2.8381 100.0 (2,1,-2)
33.97 2.6392 11.5 (1,-1,0)
36.71 2.4482 82.9 (2,0,-1)
41.32 2.1851 3.2 (3,3,-3)
42.12 2.1455 21.2 (3,2,-3)
48.80 1.8662 31.0 (1,-1,1)
50.87 1.7949 1.1 (2,0,-2)
54.52 1.6831 43.6 (4,2,-3)
54.84 1.6740 7.2 (4,3,-4)
55.50 1.6558 16.3 (2,-1,-1)
56.12 1.6388 6.7 (4,4,-4)
56.77 1.6217 21.1 (3,1,-3)
59.26 1.5593 32.2 (3,0,-2)
65.81 1.4191 3.6 (4,2,-4)
66.39 1.4081 11.4 (4,1,-3)
69.24 1.3570 9.8 (5,4,-5)
71.49 1.3196 9.6 (2,-2,0)
76.44 1.2461 5.6 (5,2,-4)
76.99 1.2386 3.2 (2,-1,-2)
77.52 1.2314 10.2 (5,3,-5)
78.07 1.2241 8.1 (4,0,-2)
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Energy Properties

Formation Energy/atom
-0.54441
eV/atom
Energy/atom
-5.52703
eV/atom
Energy above Hull
0.0550
eV/atom
Uncorrected Energy
-5.3258
eV/atom
Volume/atom
18.26
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
1.8440
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.020190
μB/ų

Elastic Properties

KVRH
58.448
GPa
GVRH
23.471
GPa
Young's Modulus E
62.100
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.490
Vickers Hardness Est.
1.357
GPa
Ductility
Brittle
Anisotropy
2.024
Lame λ
42.801
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
2.0019
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.541%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3969
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.285
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.516
Family
Co-rich Multi-Component
Matrix Element
Co · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0240
Homogeneous Poisson ν
0.3230
Debye Temperature
231.4
K
Sound Velocity
2,047.6
m/s
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5501
Reference Citation

The crystal structure and related material properties of Tl(CoS)2 were obtained from the Materials Project database (MP-ID: mp-5501, 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

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_Tl(CoS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06651423
_cell_length_b   7.06651423
_cell_length_c   7.06651423
_cell_angle_alpha   149.37432160
_cell_angle_beta   149.37432160
_cell_angle_gamma   43.86061336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(CoS)2
_chemical_formula_sum   'Tl1 Co2 S2'
_cell_volume   91.31788935
_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
  Co  Co1  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co2  1  0.25000000  0.75000000  0.50000000  1.0
  S  S3  1  0.65940200  0.65940200  0.00000000  1.0
  S  S4  1  0.34059800  0.34059800  0.00000000  1.0
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