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Cd2Cu(SO)2

High-Entropy Materials HEA

MP-ID: mp-1147654 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd2Cu(SO)2
MP-ID
mp-1147654
Elements
4
Sites
7
Density
4.2124
g/cm³
Volume
151.57
ų
Cell a
3.9864
Å
Cell b
3.9864
Å
Cell c
9.9456
Å
α Angle
101.56
°
β Angle
101.56
°
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
9.27 9.5378 100.0 (0,0,1)
18.61 4.7689 76.6 (0,0,2)
22.79 3.9021 24.5 (1,0,0)
28.07 3.1793 1.1 (0,0,3)
31.74 2.8188 3.8 (1,-1,0)
31.74 2.8188 3.8 (1,1,-1)
32.48 2.7563 4.1 (1,0,2)
32.48 2.7563 4.1 (1,0,-3)
33.14 2.7032 11.5 (1,1,0)
33.14 2.7032 34.5 (1,-1,1)
37.05 2.4266 16.3 (1,1,1)
37.05 2.4266 8.2 (1,-1,-2)
37.05 2.4266 8.2 (1,1,-3)
37.73 2.3845 14.0 (0,0,4)
40.08 2.2497 2.9 (1,0,3)
40.08 2.2497 2.9 (1,0,-4)
42.88 2.1092 33.1 (1,1,2)
42.88 2.1092 11.0 (1,1,-4)
45.51 1.9932 26.0 (2,0,-1)
46.55 1.9511 4.0 (2,0,0)
46.55 1.9511 4.0 (2,0,-2)
47.67 1.9076 2.2 (0,0,5)
49.57 1.8390 11.1 (2,0,1)
49.57 1.8390 11.1 (2,0,-3)
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Energy Properties

Formation Energy/atom
-0.24527
eV/atom
Energy/atom
-3.70098
eV/atom
Energy above Hull
0.9073
eV/atom
Uncorrected Energy
-3.3610
eV/atom
Volume/atom
21.65
ų
c/a Ratio
2.4949

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.3201
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.015310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.286
Element Family
4d-TM
Solute Fraction
0.714
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.2658
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.748%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7018
smaller = more stable mixing
VEC
7.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.739
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1147654
Reference Citation

The crystal structure and related material properties of Cd2Cu(SO)2 were obtained from the Materials Project database (MP-ID: mp-1147654, 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_Cd2Cu(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98639038
_cell_length_b   3.98639057
_cell_length_c   9.94564100
_cell_angle_alpha   101.56085456
_cell_angle_beta   101.56085003
_cell_angle_gamma   90.00000656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Cu(SO)2
_chemical_formula_sum   'Cd2 Cu1 S2 O2'
_cell_volume   151.56855921
_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  0.75000000  0.25000000  0.50000000  1.0
  Cd  Cd1  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  S  S3  1  0.83665500  0.83665500  0.67331000  1.0
  S  S4  1  0.16334500  0.16334500  0.32669000  1.0
  O  O5  1  0.50000000  0.00000000  0.00000000  1.0
  O  O6  1  0.00000000  0.50000000  0.00000000  1.0
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