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Cu2SnTe3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-675880 · Space group: Cc (#9)

Basic Information

Formula
Cu2SnTe3
MP-ID
mp-675880
Elements
3
Sites
12
Density
5.9408
g/cm³
Volume
351.41
ų
Cell a
7.5439
Å
Cell b
7.5439
Å
Cell c
7.5638
Å
α Angle
80.32
°
β Angle
80.32
°
γ Angle
119.92
°
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
24.85 3.5825 1.3 (1,0,2)
25.00 3.5620 53.2 (0,0,2)
25.02 3.5587 100.0 (2,-1,1)
25.03 3.5571 47.5 (1,1,0)
27.31 3.2653 1.4 (2,-2,0)
27.59 3.2331 5.2 (2,0,1)
28.91 3.0888 1.8 (1,1,2)
29.00 3.0791 3.4 (2,-1,-1)
30.11 2.9683 2.7 (2,-2,1)
32.05 2.7922 1.1 (2,0,2)
32.40 2.7634 1.6 (1,0,-2)
34.59 2.5932 4.5 (2,0,-1)
36.65 2.4521 1.9 (3,-2,0)
37.36 2.4070 1.3 (2,-2,2)
38.51 2.3379 1.8 (2,1,2)
38.59 2.3332 1.7 (2,1,0)
41.38 2.1818 50.2 (2,-1,3)
41.43 2.1795 46.8 (3,0,1)
41.47 2.1776 23.7 (1,1,-2)
41.48 2.1769 23.5 (3,-3,0)
42.30 2.1367 2.1 (3,-1,-1)
44.54 2.0341 1.2 (2,1,3)
47.38 1.9187 2.1 (3,-2,-2)
48.90 1.8627 7.6 (1,1,4)
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Energy Properties

Formation Energy/atom
-0.17231
eV/atom
Energy/atom
-20.62088
eV/atom
Energy above Hull
0.0167
eV/atom
Uncorrected Energy
-3.7432
eV/atom
Volume/atom
29.28
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
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
45.399
GPa
GVRH
19.187
GPa
Young's Modulus E
50.453
GPa
Poisson Ratio ν
0.315
Pugh Ratio K/G
2.366
Vickers Hardness Est.
1.111
GPa
Ductility
Brittle
Anisotropy
0.683
Lame λ
32.608
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 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
4.2484
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.780%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0922
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
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.507
Family
Te-rich Multi-Component
Matrix Element
Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6830
Homogeneous Poisson ν
0.3150
Debye Temperature
265.6
K
Sound Velocity
2,011.2
m/s
Homogeneity
0.3150

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675880
Reference Citation

The crystal structure and related material properties of Cu2SnTe3 were obtained from the Materials Project database (MP-ID: mp-675880, 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_Cu2SnTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54392993
_cell_length_b   7.54392993
_cell_length_c   7.56374850
_cell_angle_alpha   80.31709408
_cell_angle_beta   80.31709408
_cell_angle_gamma   119.91863318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SnTe3
_chemical_formula_sum   'Cu4 Sn2 Te6'
_cell_volume   351.40624645
_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  0.98943500  0.15442200  0.00341600  1.0
  Cu  Cu1  1  0.33407200  0.83611000  0.00203800  1.0
  Cu  Cu2  1  0.15442200  0.98943500  0.50341600  1.0
  Cu  Cu3  1  0.83611000  0.33407200  0.50203800  1.0
  Sn  Sn4  1  0.68061800  0.50108900  0.98849400  1.0
  Sn  Sn5  1  0.50108900  0.68061800  0.48849400  1.0
  Te  Te6  1  0.34053300  0.53185400  0.89109300  1.0
  Te  Te7  1  0.07172600  0.90233500  0.86733500  1.0
  Te  Te8  1  0.90233500  0.07172600  0.36733500  1.0
  Te  Te9  1  0.71001300  0.18149300  0.86421900  1.0
  Te  Te10  1  0.53185400  0.34053300  0.39109300  1.0
  Te  Te11  1  0.18149300  0.71001300  0.36421900  1.0
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