Navigation

HEAS Data Platform · Materials Science Database

Tl(CoSe)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-4475 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl(CoSe)2
MP-ID
mp-4475
Elements
3
Sites
5
Density
7.8388
g/cm³
Volume
101.72
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
7.3383
Å
α Angle
149.47
°
β Angle
149.47
°
γ Angle
43.73
°
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
23.93 3.7179 16.2 (1,0,0)
26.17 3.4053 11.9 (2,2,-2)
30.37 2.9429 100.0 (2,1,-1)
32.77 2.7327 17.9 (0,0,1)
35.39 2.5362 38.7 (1,1,0)
39.70 2.2702 4.4 (3,3,-3)
40.51 2.2266 12.6 (3,2,-2)
47.03 1.9323 27.6 (1,-1,1)
52.40 1.7462 36.5 (3,3,-2)
53.44 1.7146 4.1 (1,0,1)
53.84 1.7026 4.8 (4,4,-4)
54.61 1.6806 6.2 (3,1,-1)
57.02 1.6152 33.8 (2,1,0)
63.19 1.4715 4.9 (4,2,-2)
63.77 1.4594 6.8 (3,2,-1)
64.48 1.4451 1.2 (4,4,-3)
66.33 1.4092 8.4 (5,4,-4)
68.70 1.3664 8.7 (0,0,2)
74.24 1.2775 7.3 (5,3,-3)
74.88 1.2681 2.4 (2,2,0)
76.93 1.2393 7.1 (3,0,0)
78.22 1.2221 3.3 (1,-1,2)
78.45 1.2191 1.4 (5,5,-4)
79.72 1.2029 7.1 (2,0,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.25776
eV/atom
Energy/atom
-21.91194
eV/atom
Energy above Hull
0.0465
eV/atom
Uncorrected Energy
-4.9382
eV/atom
Volume/atom
20.34
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
1.9758
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.019420
μB/ų

Elastic Properties

KVRH
32.334
GPa
GVRH
20.186
GPa
Young's Modulus E
50.127
GPa
Poisson Ratio ν
0.242
Pugh Ratio K/G
1.602
Vickers Hardness Est.
3.685
GPa
Ductility
Ductile
Anisotropy
0.623
Lame λ
18.877
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
1.8012
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.765%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3827
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.968
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
0.522
Family
Co-rich Multi-Component
Matrix Element
Co · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6230
Homogeneous Poisson ν
0.2420
Debye Temperature
221.6
K
Sound Velocity
1,779.8
m/s
Homogeneity
0.2420

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-4475
Reference Citation

The crystal structure and related material properties of Tl(CoSe)2 were obtained from the Materials Project database (MP-ID: mp-4475, 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_Tl(CoSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33830389
_cell_length_b   7.33830389
_cell_length_c   7.33830389
_cell_angle_alpha   149.46589556
_cell_angle_beta   149.46589556
_cell_angle_gamma   43.72597946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(CoSe)2
_chemical_formula_sum   'Tl1 Co2 Se2'
_cell_volume   101.71694147
_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
  Se  Se3  1  0.65290800  0.65290800  0.00000000  1.0
  Se  Se4  1  0.34709200  0.34709200  0.00000000  1.0
Get direct link