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CdCu2GeSe4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-10967 · Space group: I-42m (#121)

Basic Information

Formula
CdCu2GeSe4
MP-ID
mp-10967
Elements
4
Sites
8
Density
5.4534
g/cm³
Volume
191.22
ų
Cell a
6.9697
Å
Cell b
6.9697
Å
Cell c
6.9697
Å
α Angle
130.51
°
β Angle
130.51
°
γ Angle
72.59
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
21.54 4.1255 1.3 (0,0,1)
26.81 3.3252 100.0 (1,1,0)
28.32 3.1516 2.1 (2,1,-1)
34.65 2.5889 2.2 (2,0,0)
35.31 2.5416 3.3 (1,0,1)
38.79 2.3217 1.8 (2,2,-1)
43.89 2.0628 25.0 (0,0,2)
44.79 2.0233 46.5 (3,1,-1)
47.44 1.9163 1.2 (2,-1,1)
52.18 1.7529 29.1 (2,0,1)
53.76 1.7051 13.0 (3,3,-2)
59.99 1.5421 1.1 (3,1,0)
62.53 1.4854 1.5 (2,1,1)
63.81 1.4586 7.5 (2,-2,2)
66.59 1.4044 3.1 (4,4,-4)
67.56 1.3865 1.1 (3,3,-1)
70.50 1.3357 5.3 (1,1,2)
71.83 1.3142 9.8 (4,2,-1)
81.32 1.1832 14.0 (3,1,1)
83.22 1.1609 6.4 (4,4,-2)
86.88 1.1212 5.9 (3,-1,2)
88.14 1.1084 3.0 (3,3,0)
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Energy Properties

Formation Energy/atom
-0.57086
eV/atom
Energy/atom
-4.04149
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-3.8055
eV/atom
Volume/atom
23.90
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
50.594
GPa
GVRH
22.751
GPa
Young's Modulus E
59.356
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.224
Vickers Hardness Est.
1.884
GPa
Ductility
Brittle
Anisotropy
0.947
Lame λ
35.427
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
2.9505
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.396%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3473
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.776
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
0.9470
Homogeneous Poisson ν
0.3040
Debye Temperature
297.8
K
Sound Velocity
2,282.8
m/s
Homogeneity
0.3040

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10967
Reference Citation

The crystal structure and related material properties of CdCu2GeSe4 were obtained from the Materials Project database (MP-ID: mp-10967, 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_CdCu2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96966700
_cell_length_b   6.96966700
_cell_length_c   6.96966700
_cell_angle_alpha   130.51312460
_cell_angle_beta   130.51312460
_cell_angle_gamma   72.58777243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2GeSe4
_chemical_formula_sum   'Cd1 Cu2 Ge1 Se4'
_cell_volume   191.21989581
_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
  Cd  Cd0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se4  1  0.40461500  0.86769500  0.00000000  1.0
  Se  Se5  1  0.59538500  0.59538500  0.46308100  1.0
  Se  Se6  1  0.13230500  0.13230500  0.53691900  1.0
  Se  Se7  1  0.86769500  0.40461500  0.00000000  1.0
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