Co3Cu2NiS8

High-Entropy Materials HEA

MP-ID: mp-3294477 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Co3Cu2NiS8

MP-ID

mp-3294477

Elements

Sites

Density

4.8726

g/cm³

Volume

210.98

Å³

Cell a

6.6587

Cell b

6.6587

Cell c

6.7060

α Angle

60.23

β Angle

60.23

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
16.13	5.4947	7.0	(0,0,1)
16.28	5.4431	21.3	(1,1,1)
26.59	3.3528	32.9	(1,0,-1)
26.78	3.3294	34.6	(2,1,1)
31.25	2.8621	47.3	(1,1,-1)
31.42	2.8474	100.0	(2,1,0)
31.50	2.8402	14.9	(2,2,1)
31.50	2.8402	29.8	(2,0,1)
38.09	2.3625	26.6	(2,2,0)
38.09	2.3625	53.3	(2,0,2)
46.82	1.9404	4.3	(1,1,-2)
46.82	1.9404	2.1	(1,0,3)
47.17	1.9267	1.8	(3,1,0)
47.17	1.9267	8.9	(3,2,3)
47.29	1.9222	4.0	(3,3,2)
47.29	1.9222	2.0	(0,3,1)
49.78	1.8316	1.3	(0,0,3)
50.01	1.8239	23.7	(2,2,-1)
50.18	1.8182	35.7	(3,2,0)
50.18	1.8182	7.1	(2,-1,2)
50.29	1.8144	11.3	(3,3,1)
50.29	1.8144	16.9	(3,0,2)
54.76	1.6764	76.6	(2,0,-2)
55.18	1.6647	50.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.49465

eV/atom

Energy/atom

-10.32682

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.3268

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

1.0071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.9154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3407

smaller = more stable mixing

VEC

7.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294477

Reference Citation

The crystal structure and related material properties of Co3Cu2NiS8 were obtained from the Materials Project database (MP-ID: mp-3294477, 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_Co3Cu2NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65870031
_cell_length_b   6.65870020
_cell_length_c   6.70601483
_cell_angle_alpha   60.23312225
_cell_angle_beta   60.23312554
_cell_angle_gamma   59.99999321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Cu2NiS8
_chemical_formula_sum   'Co3 Cu2 Ni1 S8'
_cell_volume   210.98412342
_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
  Co  Co0  1  0.12500000  0.62500000  0.12500000  1.0
  Co  Co1  1  0.12500000  0.12500000  0.12500000  1.0
  Co  Co2  1  0.62500000  0.12500000  0.12500000  1.0
  Cu  Cu3  1  0.75089105  0.75089105  0.74732586  1.0
  Cu  Cu4  1  0.49910895  0.49910895  0.50267414  1.0
  Ni  Ni5  1  0.12500000  0.12500000  0.62500000  1.0
  S  S6  1  0.88550889  0.33825432  0.89072791  1.0
  S  S7  1  0.36288146  0.36288146  0.91135463  1.0
  S  S8  1  0.36449111  0.36449111  0.35927209  1.0
  S  S9  1  0.91174568  0.36449111  0.35927209  1.0
  S  S10  1  0.88550889  0.88550889  0.89072791  1.0
  S  S11  1  0.33825432  0.88550889  0.89072791  1.0
  S  S12  1  0.36449111  0.91174568  0.35927209  1.0
  S  S13  1  0.88711854  0.88711854  0.33864537  1.0

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