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Cu2SnSe3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11658 · Space group: Cc (#9)

Basic Information

Formula
Cu2SnSe3
MP-ID
mp-11658
Elements
3
Sites
12
Density
5.5651
g/cm³
Volume
288.05
ų
Cell a
7.0547
Å
Cell b
7.0547
Å
Cell c
7.0956
Å
α Angle
80.31
°
β Angle
80.31
°
γ Angle
119.98
°
Space Group
Cc
Point Group
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
15.18 5.8376 1.4 (1,0,0)
19.69 4.5086 2.0 (1,-1,1)
26.54 3.3592 1.8 (1,0,2)
26.68 3.3409 52.7 (0,0,2)
26.77 3.3301 100.0 (2,-1,1)
26.83 3.3226 48.1 (1,1,0)
29.24 3.0545 1.4 (2,-2,0)
29.55 3.0226 4.8 (2,0,1)
32.22 2.7780 1.8 (2,-2,1)
34.66 2.5884 1.4 (1,0,-2)
37.08 2.4247 4.2 (2,0,-1)
39.28 2.2935 2.0 (3,-2,0)
39.99 2.2543 1.3 (2,-2,2)
41.29 2.1866 1.5 (2,1,2)
41.43 2.1795 1.4 (2,1,0)
44.29 2.0453 49.9 (2,-1,3)
44.46 2.0378 23.7 (1,1,-2)
44.48 2.0369 47.4 (3,0,1)
44.49 2.0363 23.6 (3,-3,0)
45.39 1.9981 1.4 (3,-1,-1)
50.84 1.7960 2.1 (3,-2,-2)
52.37 1.7469 7.3 (1,1,4)
52.51 1.7427 14.9 (3,0,3)
52.57 1.7408 13.4 (2,-1,-3)
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Energy Properties

Formation Energy/atom
-0.34155
eV/atom
Energy/atom
-15.23729
eV/atom
Energy above Hull
0.0130
eV/atom
Uncorrected Energy
-4.0619
eV/atom
Volume/atom
24.00
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
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
55.604
GPa
GVRH
22.247
GPa
Young's Modulus E
58.887
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.499
Vickers Hardness Est.
1.205
GPa
Ductility
Brittle
Anisotropy
0.858
Lame λ
40.773
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
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
3.7076
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.266%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3156
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.778
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8580
Homogeneous Poisson ν
0.3230
Debye Temperature
289.4
K
Sound Velocity
2,240.0
m/s
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11658
Reference Citation

The crystal structure and related material properties of Cu2SnSe3 were obtained from the Materials Project database (MP-ID: mp-11658, 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_Cu2SnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05473224
_cell_length_b   7.05473224
_cell_length_c   7.09560429
_cell_angle_alpha   80.31015100
_cell_angle_beta   80.31015100
_cell_angle_gamma   119.98053252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SnSe3
_chemical_formula_sum   'Cu4 Sn2 Se6'
_cell_volume   288.04886937
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.11249200  0.61851500  0.38035300  1.0
  Cu  Cu1  1  0.61851500  0.11249200  0.88035300  1.0
  Cu  Cu2  1  0.96223300  0.79777700  0.88040400  1.0
  Cu  Cu3  1  0.79777700  0.96223300  0.38040400  1.0
  Sn  Sn4  1  0.26632000  0.44837600  0.89726700  1.0
  Sn  Sn5  1  0.44837600  0.26632000  0.39726700  1.0
  Se  Se6  1  0.60331200  0.41569600  0.99518100  1.0
  Se  Se7  1  0.76368500  0.24024900  0.51853800  1.0
  Se  Se8  1  0.88253600  0.05081000  0.01825700  1.0
  Se  Se9  1  0.41569600  0.60331200  0.49518100  1.0
  Se  Se10  1  0.05081000  0.88253600  0.51825700  1.0
  Se  Se11  1  0.24024900  0.76368500  0.01853800  1.0
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