Co(NiS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674355 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Co(NiS2)2

MP-ID

mp-674355

Elements

Sites

Density

4.9662

g/cm³

Volume

203.68

Å³

Cell a

6.6041

Cell b

6.6041

Cell c

6.5781

α Angle

60.13

β Angle

60.13

γ Angle

60.27

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
16.39	5.4069	11.1	(1,0,0)
16.39	5.4068	11.1	(0,1,0)
16.48	5.3778	21.1	(1,1,1)
26.89	3.3157	15.6	(1,-1,0)
27.00	3.3020	33.2	(2,1,1)
27.00	3.3020	33.2	(1,2,1)
27.11	3.2891	17.7	(1,1,2)
31.70	2.8224	56.6	(2,0,1)
31.70	2.8224	28.3	(0,2,1)
31.70	2.8224	28.3	(1,-1,1)
31.76	2.8178	26.0	(2,1,0)
31.76	2.8178	26.0	(1,2,0)
31.80	2.8137	57.4	(2,2,1)
31.85	2.8100	52.3	(2,1,2)
31.85	2.8100	52.3	(1,2,2)
38.56	2.3351	100.0	(2,0,2)
38.56	2.3346	50.0	(2,2,0)
47.57	1.9117	3.1	(3,0,1)
47.57	1.9117	3.1	(2,-1,-1)
47.57	1.9117	3.1	(0,3,1)
47.57	1.9117	3.1	(1,-2,1)
47.64	1.9089	3.4	(3,1,0)
47.64	1.9089	3.4	(1,3,0)
47.78	1.9038	2.6	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.71075

eV/atom

Energy/atom

-5.74550

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4162

eV/atom

Volume/atom

14.55

Å³

c/a Ratio

0.9961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

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

0.562

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaacbxvk aaaduvma aaaekpxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674355

Reference Citation

The crystal structure and related material properties of Co(NiS2)2 were obtained from the Materials Project database (MP-ID: mp-674355, 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…

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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   6.60406598
_cell_length_b   6.60405677
_cell_length_c   6.57810903
_cell_angle_alpha   60.12988232
_cell_angle_beta   60.12992813
_cell_angle_gamma   60.27413425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(NiS2)2
_chemical_formula_sum   'Co2 Ni4 S8'
_cell_volume   203.68237580
_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  -0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.12440705  0.12440805  0.12559295  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.87559295  0.87559195  0.87440705  1.0
  S  S6  1  0.26012549  0.26012249  0.25493226  1.0
  S  S7  1  0.26012549  0.26012249  0.72481775  1.0
  S  S8  1  0.26289815  0.72268390  0.25720947  1.0
  S  S9  1  0.72268190  0.26289715  0.25721047  1.0
  S  S10  1  0.27731810  0.73710285  0.74278953  1.0
  S  S11  1  0.73710185  0.27731610  0.74279053  1.0
  S  S12  1  0.73987451  0.73987751  0.27518225  1.0
  S  S13  1  0.73987451  0.73987751  0.74506774  1.0

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