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CoCu2SnSe4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-11771 · Space group: I-42m (#121)

Basic Information

Formula
CoCu2SnSe4
MP-ID
mp-11771
Elements
4
Sites
8
Density
5.6120
g/cm³
Volume
183.62
ų
Cell a
5.7038
Å
Cell b
5.7038
Å
Cell c
6.9371
Å
α Angle
114.27
°
β Angle
114.27
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
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
17.42 5.0908 1.1 (1,0,0)
22.04 4.0332 1.0 (1,1,-1)
27.18 3.2815 100.0 (1,1,0)
28.42 3.1409 3.7 (1,0,1)
35.26 2.5454 1.3 (2,0,0)
36.10 2.4881 5.3 (2,1,-1)
44.95 2.0166 23.8 (2,2,-2)
45.20 2.0060 47.7 (2,0,1)
48.56 1.8749 2.1 (3,0,-1)
53.32 1.7181 28.0 (3,1,-1)
53.76 1.7050 14.1 (1,1,2)
63.83 1.4583 2.5 (3,2,-1)
65.45 1.4260 7.0 (4,0,-2)
66.23 1.4110 3.6 (0,0,4)
68.31 1.3731 1.1 (4,1,-2)
72.24 1.3078 5.1 (3,3,-2)
72.61 1.3020 10.4 (3,1,1)
72.85 1.2984 1.1 (4,1,-1)
73.03 1.2956 1.3 (3,2,0)
81.62 1.1796 1.2 (4,1,0)
83.11 1.1622 13.7 (4,2,-1)
83.64 1.1561 7.2 (2,2,2)
85.57 1.1350 1.4 (4,3,-3)
89.27 1.0973 5.7 (5,1,-2)
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Energy Properties

Formation Energy/atom
-0.46637
eV/atom
Energy/atom
-4.63200
eV/atom
Energy above Hull
0.0554
eV/atom
Uncorrected Energy
-4.3960
eV/atom
Volume/atom
22.95
ų
c/a Ratio
1.2162

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.8013
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.015260
μB/ų

Elastic Properties

KVRH
-0.001
GPa
GVRH
0.000
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.429
Pugh Ratio K/G
6.588
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-74,395.156
Lame λ
-0.001
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
22.9806
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.396%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3207
smaller = more stable mixing
VEC
6.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.382
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-74,395.1560
Homogeneous Poisson ν
0.4290
Homogeneity
0.4290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11771
Reference Citation

The crystal structure and related material properties of CoCu2SnSe4 were obtained from the Materials Project database (MP-ID: mp-11771, 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_CoCu2SnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70378600
_cell_length_b   5.70378600
_cell_length_c   6.93708364
_cell_angle_alpha   114.27447856
_cell_angle_beta   114.27447856
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2SnSe4
_chemical_formula_sum   'Co1 Cu2 Sn1 Se4'
_cell_volume   183.62244351
_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
  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se4  1  0.90371000  0.36099800  0.26470800  1.0
  Se  Se5  1  0.36099800  0.90371000  0.26470800  1.0
  Se  Se6  1  0.63900200  0.63900200  0.73529300  1.0
  Se  Se7  1  0.09629000  0.09629000  0.73529100  1.0
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