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CrCuSe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-568587 · Space group: R3m (#160)

Basic Information

Formula
CrCuSe2
MP-ID
mp-568587
Elements
3
Sites
4
Density
5.8594
g/cm³
Volume
77.50
ų
Cell a
3.7484
Å
Cell b
3.7484
Å
Cell c
6.7265
Å
α Angle
73.82
°
β Angle
73.82
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
13.91 6.3688 18.5 (0,0,1)
27.88 3.2004 67.7 (1,0,0)
28.02 3.1844 19.2 (0,0,2)
29.05 3.0736 100.0 (1,1,0)
33.37 2.6849 83.2 (1,0,-1)
36.31 2.4740 19.0 (1,0,2)
42.59 2.1229 2.6 (0,0,3)
43.31 2.0892 69.5 (1,1,3)
47.25 1.9238 87.9 (1,0,3)
48.58 1.8742 35.3 (1,-1,0)
48.58 1.8742 70.7 (2,1,1)
50.78 1.7980 3.5 (1,-1,1)
55.83 1.6466 5.1 (1,1,4)
55.83 1.6466 10.1 (1,0,-3)
56.94 1.6173 8.0 (2,0,1)
57.02 1.6152 15.5 (2,1,-1)
57.60 1.6002 9.6 (2,0,0)
57.60 1.6002 4.8 (2,2,2)
57.92 1.5922 5.4 (0,0,4)
60.22 1.5368 14.4 (2,2,0)
60.45 1.5315 3.6 (1,0,4)
60.45 1.5315 1.8 (1,1,-3)
62.13 1.4939 3.7 (2,0,-1)
66.55 1.4050 2.8 (1,-1,3)
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Energy Properties

Formation Energy/atom
-0.60331
eV/atom
Energy/atom
-5.78933
eV/atom
Energy above Hull
0.0554
eV/atom
Uncorrected Energy
-5.5533
eV/atom
Volume/atom
19.37
ų
c/a Ratio
1.7945

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.038710
μB/ų

Elastic Properties

KVRH
79.768
GPa
GVRH
30.456
GPa
Young's Modulus E
81.053
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.619
Vickers Hardness Est.
1.783
GPa
Ductility
Brittle
Anisotropy
0.370
Lame λ
59.464
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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
3.2603
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.350%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3942
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.472
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3700
Homogeneous Poisson ν
0.3310
Debye Temperature
377.6
K
Sound Velocity
2,556.7
m/s
Homogeneity
0.3310

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-568587
Reference Citation

The crystal structure and related material properties of CrCuSe2 were obtained from the Materials Project database (MP-ID: mp-568587, 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_CrCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74844368
_cell_length_b   3.74844368
_cell_length_c   6.72646308
_cell_angle_alpha   73.82129780
_cell_angle_beta   73.82129780
_cell_angle_gamma   60.00000561
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuSe2
_chemical_formula_sum   'Cr1 Cu1 Se2'
_cell_volume   77.49803242
_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
  Cr  Cr0  1  0.00064300  0.00064300  0.99807100  1.0
  Cu  Cu1  1  0.85720600  0.85720600  0.42838200  1.0
  Se  Se2  1  0.73466900  0.73466900  0.79599300  1.0
  Se  Se3  1  0.25548200  0.25548200  0.23355400  1.0
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