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Cs(CoSe)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-571343 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(CoSe)2
MP-ID
mp-571343
Elements
3
Sites
5
Density
6.0123
g/cm³
Volume
112.88
ų
Cell a
3.9323
Å
Cell b
3.9323
Å
Cell c
7.8114
Å
α Angle
104.58
°
β Angle
104.58
°
γ Angle
90.00
°
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
12.12 7.2998 11.1 (0,0,1)
23.43 3.7970 4.2 (1,0,0)
24.39 3.6499 11.6 (0,0,2)
29.20 3.0586 100.0 (1,0,1)
32.19 2.7806 12.5 (1,1,-1)
34.52 2.5985 26.2 (1,1,0)
36.94 2.4333 4.1 (0,0,3)
38.40 2.3443 3.3 (1,0,2)
40.80 2.2118 4.2 (1,1,1)
46.17 1.9662 28.3 (2,0,-1)
47.92 1.8985 1.2 (2,0,0)
49.80 1.8311 44.2 (1,1,2)
49.98 1.8249 3.0 (0,0,4)
52.89 1.7310 5.2 (2,0,1)
55.57 1.6539 31.8 (2,1,0)
60.54 1.5293 4.1 (2,0,2)
61.56 1.5065 1.7 (2,1,1)
61.87 1.4996 10.9 (1,0,4)
67.35 1.3903 8.9 (2,2,-2)
70.39 1.3376 4.2 (2,0,3)
72.79 1.2992 1.9 (2,2,0)
73.23 1.2926 1.3 (1,1,4)
75.05 1.2657 6.6 (3,0,0)
76.63 1.2435 2.3 (3,1,-2)
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Energy Properties

Formation Energy/atom
-0.64306
eV/atom
Energy/atom
-5.07639
eV/atom
Energy above Hull
0.0242
eV/atom
Uncorrected Energy
-4.8876
eV/atom
Volume/atom
22.58
ų
c/a Ratio
1.9865

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.2165
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.019640
μB/ų

Elastic Properties

KVRH
49.340
GPa
GVRH
25.520
GPa
Young's Modulus E
65.301
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.933
Vickers Hardness Est.
3.153
GPa
Ductility
Brittle
Anisotropy
0.468
Lame λ
32.327
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.958%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6440
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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
0.537
Family
Co-rich Multi-Component
Matrix Element
Co · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4680
Homogeneous Poisson ν
0.2790
Debye Temperature
365.9
K
Sound Velocity
2,295.4
m/s
Homogeneity
0.2790

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-571343
Reference Citation

The crystal structure and related material properties of Cs(CoSe)2 were obtained from the Materials Project database (MP-ID: mp-571343, 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_Cs(CoSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93232400
_cell_length_b   3.93232400
_cell_length_c   7.81141652
_cell_angle_alpha   104.57834796
_cell_angle_beta   104.57834796
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(CoSe)2
_chemical_formula_sum   'Cs1 Co2 Se2'
_cell_volume   112.87759937
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co2  1  0.75000000  0.25000000  0.50000000  1.0
  Se  Se3  1  0.33905600  0.33905600  0.67811200  1.0
  Se  Se4  1  0.66094400  0.66094400  0.32188800  1.0
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