Co(NiS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674858 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Co(NiS2)2

MP-ID

mp-674858

Elements

Sites

Density

5.0279

g/cm³

Volume

201.18

Å³

Cell a

7.6705

Cell b

6.7880

Cell c

6.0620

α Angle

73.05

β Angle

57.84

γ Angle

49.11

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

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
17.35	5.1112	33.5	(1,0,0)
23.49	3.7867	34.6	(2,1,1)
27.78	3.2115	12.0	(1,1,-1)
30.00	2.9786	98.1	(1,0,-1)
30.63	2.9190	33.8	(2,2,0)
30.86	2.8979	71.1	(2,0,1)
31.47	2.8424	13.8	(1,1,2)
35.11	2.5556	90.2	(2,0,0)
35.66	2.5177	33.0	(3,2,1)
37.93	2.3719	84.0	(0,2,-1)
40.86	2.2085	5.0	(0,2,1)
41.82	2.1601	2.8	(3,2,0)
44.49	2.0364	11.7	(1,1,-2)
46.64	1.9473	1.6	(2,0,-1)
47.63	1.9093	100.0	(3,0,1)
48.05	1.8934	59.4	(4,2,2)
48.21	1.8876	5.2	(3,0,2)
48.68	1.8705	30.7	(1,1,3)
49.52	1.8408	34.4	(4,2,1)
50.35	1.8123	2.9	(4,3,1)
52.87	1.7316	44.9	(0,2,2)
53.37	1.7166	9.3	(1,-1,3)
53.81	1.7037	31.4	(3,0,0)
54.05	1.6965	88.5	(3,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.59726

eV/atom

Energy/atom

-5.63201

eV/atom

Energy above Hull

0.1135

eV/atom

Uncorrected Energy

-5.3446

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

0.7903

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0153

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

0.487

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaacbxwv aaadbuix aaaduyqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674858

Reference Citation

The crystal structure and related material properties of Co(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-674858, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Co(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67046901
_cell_length_b   6.78799071
_cell_length_c   6.06194582
_cell_angle_alpha   73.05340294
_cell_angle_beta   57.83557049
_cell_angle_gamma   49.11102658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(NiS2)2
_chemical_formula_sum   'Co2 Ni4 S8'
_cell_volume   201.18481331
_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  0.77352900  0.72647100  0.72647100  1.0
  Co  Co1  1  0.52352900  0.47647100  0.47647100  1.0
  Ni  Ni2  1  0.46613500  0.03673800  0.45901800  1.0
  Ni  Ni3  1  0.03810900  0.45901800  0.03673800  1.0
  Ni  Ni4  1  0.21326200  0.78386500  0.21189100  1.0
  Ni  Ni5  1  0.79098200  0.21189100  0.78386500  1.0
  S  S6  1  0.50343800  0.33792000  0.21000900  1.0
  S  S7  1  0.03999100  0.30136700  0.74656200  1.0
  S  S8  1  0.04858000  0.75921300  0.72725300  1.0
  S  S9  1  0.52274700  0.78504600  0.20142000  1.0
  S  S10  1  0.49078700  0.20142000  0.78504600  1.0
  S  S11  1  0.94863300  0.21000900  0.33792000  1.0
  S  S12  1  0.91208000  0.74656200  0.30136700  1.0
  S  S13  1  0.46495400  0.72725300  0.75921300  1.0

Get direct link