CrCuSe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7861 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

CrCuSe2

MP-ID

mp-7861

Elements

Sites

Density

5.8339

g/cm³

Volume

77.84

Å³

Cell a

7.1113

Cell b

7.1113

Cell c

7.1113

α Angle

29.63

β Angle

29.63

γ Angle

29.63

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.03	6.7942	11.6	(1,1,1)
26.23	3.3971	26.0	(2,2,2)
28.68	3.1129	46.9	(0,0,1)
28.68	3.1129	93.7	(1,0,0)
29.69	3.0094	17.7	(1,1,0)
29.69	3.0094	35.5	(1,0,1)
33.44	2.6793	29.3	(1,1,2)
33.44	2.6793	58.6	(2,1,1)
36.03	2.4925	31.4	(2,2,1)
39.80	2.2647	2.5	(3,3,3)
42.27	2.1382	100.0	(3,2,2)
45.81	1.9809	98.2	(3,3,2)
50.16	1.8186	75.1	(1,0,-1)
50.16	1.8186	37.6	(1,-1,0)
52.06	1.7567	1.2	(2,1,0)
53.55	1.7112	5.0	(3,3,4)
53.55	1.7112	10.0	(4,3,3)
53.98	1.6985	13.3	(4,4,4)
57.48	1.6033	5.8	(2,1,3)
57.48	1.6033	11.5	(3,2,1)
57.72	1.5971	13.9	(4,4,3)
58.81	1.5703	6.0	(1,1,-1)
58.81	1.5703	12.1	(1,-1,1)
59.38	1.5565	2.2	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.40822

eV/atom

Energy/atom

-5.59424

eV/atom

Energy above Hull

0.2505

eV/atom

Uncorrected Energy

-5.3582

eV/atom

Volume/atom

19.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9986

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038520

μB/Å³

Elastic Properties

K_VRH

68.209

GPa

G_VRH

21.226

GPa

Young's Modulus E

57.693

GPa

Poisson Ratio ν

0.359

Pugh Ratio K/G

3.213

Vickers Hardness Est.

0.049

GPa

Ductility

Brittle

Anisotropy

1.318

Lame λ

54.058

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.342

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3180

Homogeneous Poisson ν

0.3590

Debye Temperature

316.6

Sound Velocity

2,147.2

m/s

Homogeneity

0.3590

Related Tasks

Related computation task IDs (5)

aaadeabc aaadmmev aaadswdk aaaeqrhl aaafdjjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7861

Reference Citation

The crystal structure and related material properties of CrCuSe2 were obtained from the Materials Project database (MP-ID: mp-7861, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CrCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11127280
_cell_length_b   7.11127280
_cell_length_c   7.11127328
_cell_angle_alpha   29.63391641
_cell_angle_beta   29.63391641
_cell_angle_gamma   29.63391088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuSe2
_chemical_formula_sum   'Cr1 Cu1 Se2'
_cell_volume   77.83781525
_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  0.73982400  0.73982400  0.73982400  1.0
  Cu  Cu1  1  0.25800100  0.25800100  0.25800100  1.0
  Se  Se2  1  0.98917900  0.98917900  0.98917900  1.0
  Se  Se3  1  0.14299600  0.14299600  0.14299600  1.0

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