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CeCuS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5766 · Space group: P2_1/c (#14)

Basic Information

Formula
CeCuS2
MP-ID
mp-5766
Elements
3
Sites
16
Density
5.5162
g/cm³
Volume
322.45
ų
Cell a
6.5290
Å
Cell b
6.8859
Å
Cell c
7.2404
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
97.87
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
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
13.69 6.4676 1.3 (1,0,0)
21.45 4.1426 25.2 (1,-1,1)
23.65 3.7615 100.0 (1,1,1)
24.59 3.6202 5.2 (0,0,2)
26.13 3.4105 4.9 (0,2,0)
27.58 3.2338 1.2 (2,0,0)
27.85 3.2031 28.5 (1,-2,0)
27.90 3.1977 13.7 (0,1,2)
28.25 3.1590 6.3 (1,0,2)
30.27 2.9527 1.9 (2,0,1)
30.38 2.9425 29.5 (1,-1,2)
30.52 2.9292 4.5 (1,-2,1)
31.28 2.8596 2.6 (1,2,0)
31.48 2.8423 73.1 (2,-1,1)
33.70 2.6597 34.9 (1,2,1)
34.58 2.5941 8.0 (2,1,1)
35.55 2.5255 5.4 (2,-2,0)
36.18 2.4824 41.5 (0,2,2)
37.28 2.4117 21.1 (2,0,2)
37.49 2.3989 11.1 (1,-2,2)
37.72 2.3846 2.4 (2,-2,1)
38.29 2.3504 10.5 (2,-1,2)
39.61 2.2753 14.5 (0,1,3)
39.87 2.2612 25.2 (1,0,3)
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Energy Properties

Formation Energy/atom
-1.62819
eV/atom
Energy/atom
-16.06707
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0671
eV/atom
Volume/atom
20.15
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.012400
μB/ų

Elastic Properties

KVRH
51.385
GPa
GVRH
11.751
GPa
Young's Modulus E
32.756
GPa
Poisson Ratio ν
0.394
Pugh Ratio K/G
4.373
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-105.051
Lame λ
43.551
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0936
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.812%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6019
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-73.960
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-105.0510
Homogeneous Poisson ν
0.3940
Debye Temperature
180.6
K
Sound Velocity
1,650.8
m/s
Homogeneity
0.3940

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5766
Reference Citation

The crystal structure and related material properties of CeCuS2 were obtained from the Materials Project database (MP-ID: mp-5766, 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_CeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52903877
_cell_length_b   6.88586645
_cell_length_c   7.24042775
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.86570274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCuS2
_chemical_formula_sum   'Ce4 Cu4 S8'
_cell_volume   322.45319933
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.31107309  0.19858505  0.55177745  1.0
  Ce  Ce1  1  0.68892691  0.30141495  0.05177745  1.0
  Ce  Ce2  1  0.68892691  0.80141495  0.44822255  1.0
  Ce  Ce3  1  0.31107309  0.69858505  0.94822255  1.0
  Cu  Cu4  1  0.93198418  0.95854375  0.83364859  1.0
  Cu  Cu5  1  0.06801582  0.04145625  0.16635141  1.0
  Cu  Cu6  1  0.06801582  0.54145625  0.33364859  1.0
  Cu  Cu7  1  0.93198418  0.45854375  0.66635141  1.0
  S  S8  1  0.08834073  0.27951499  0.88308682  1.0
  S  S9  1  0.91165927  0.22048501  0.38308682  1.0
  S  S10  1  0.91165927  0.72048501  0.11691318  1.0
  S  S11  1  0.08834073  0.77951499  0.61691318  1.0
  S  S12  1  0.59190119  0.49866462  0.72555310  1.0
  S  S13  1  0.59190119  -0.00133538  0.77444690  1.0
  S  S14  1  0.40809881  0.50133538  0.27444690  1.0
  S  S15  1  0.40809881  0.00133538  0.22555310  1.0
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