Co(NiS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672235 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Co(NiS2)2

MP-ID

mp-672235

Elements

Sites

Density

4.8917

g/cm³

Volume

206.79

Å³

Cell a

6.6376

Cell b

6.6376

Cell c

6.6376

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
16.36	5.4196	12.6	(1,1,1)
26.86	3.3188	26.8	(2,1,1)
31.61	2.8303	100.0	(2,2,1)
38.36	2.3468	49.4	(2,2,0)
47.45	1.9161	10.1	(3,3,2)
50.52	1.8065	40.4	(3,3,3)
55.37	1.6594	82.0	(4,2,2)
58.14	1.5867	2.3	(4,3,2)
62.59	1.4842	3.9	(4,3,1)
65.17	1.4315	11.0	(4,4,3)
69.36	1.3549	9.8	(4,4,4)
71.82	1.3145	1.7	(5,3,3)
75.84	1.2544	4.9	(5,4,3)
78.22	1.2221	16.9	(5,3,1)
82.14	1.1734	12.2	(4,4,0)
88.35	1.1063	2.5	(6,3,3)

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Energy Properties

Formation Energy/atom

-0.66034

eV/atom

Energy/atom

-5.69509

eV/atom

Energy above Hull

0.0504

eV/atom

Uncorrected Energy

-5.4077

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.5094

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3366

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.102

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.529

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaaddlzm aaadmwue aaadrkyu aaaeuesw aaafxfnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672235

Reference Citation

The crystal structure and related material properties of Co(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-672235, 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_Co(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63763540
_cell_length_b   6.63763540
_cell_length_c   6.63763540
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(NiS2)2
_chemical_formula_sum   'Co2 Ni4 S8'
_cell_volume   206.78792786
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.12500000  0.12500000  0.62500000  1.0
  Ni  Ni3  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni4  1  0.12500000  0.62500000  0.12500000  1.0
  Ni  Ni5  1  0.62500000  0.12500000  0.12500000  1.0
  S  S6  1  0.35720300  0.88093200  0.88093200  1.0
  S  S7  1  0.89279700  0.36906800  0.36906800  1.0
  S  S8  1  0.36906800  0.89279700  0.36906800  1.0
  S  S9  1  0.36906800  0.36906800  0.89279700  1.0
  S  S10  1  0.88093200  0.88093200  0.88093200  1.0
  S  S11  1  0.88093200  0.88093200  0.35720300  1.0
  S  S12  1  0.88093200  0.35720300  0.88093200  1.0
  S  S13  1  0.36906800  0.36906800  0.36906800  1.0

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