Zn(CoS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045431 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Zn(CoS2)2

MP-ID

mp-1045431

Elements

Sites

Density

4.5667

g/cm³

Volume

226.56

Å³

Cell a

6.8203

Cell b

6.8203

Cell c

6.8203

α Angle

119.57

β Angle

119.08

γ Angle

91.17

Space Group

Imma

Point Group

mmm

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
15.83	5.6000	64.0	(1,0,0)
18.59	4.7731	14.0	(1,1,-1)
25.77	3.4574	5.4	(1,-1,1)
25.96	3.4322	7.4	(1,-1,-1)
30.43	2.9380	1.1	(1,0,1)
30.55	2.9263	9.9	(0,1,1)
30.93	2.8907	5.1	(2,1,-1)
31.96	2.8000	7.6	(2,0,0)
32.12	2.7866	7.0	(0,2,0)
36.90	2.4358	100.0	(0,0,2)
37.69	2.3866	48.0	(2,2,-2)
40.54	2.2251	1.2	(1,-2,-1)
40.72	2.2160	1.2	(2,1,0)
40.81	2.2110	1.2	(1,2,0)
41.63	2.1696	7.6	(1,1,1)
46.22	1.9641	2.6	(3,1,-1)
46.34	1.9594	3.3	(1,3,-1)
48.52	1.8762	10.4	(1,0,2)
49.04	1.8577	1.0	(0,3,0)
49.53	1.8404	4.9	(3,2,-2)
52.97	1.7287	14.8	(2,-2,2)
53.39	1.7161	15.3	(2,-2,-2)
53.77	1.7047	59.3	(2,2,0)
56.05	1.6408	3.7	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.44040

eV/atom

Energy/atom

-10.08543

eV/atom

Energy above Hull

0.1882

eV/atom

Uncorrected Energy

-4.9140

eV/atom

Volume/atom

16.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.8832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3908

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmnq aaadaucp aaaduxsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045431

Reference Citation

The crystal structure and related material properties of Zn(CoS2)2 were obtained from the Materials Project database (MP-ID: mp-1045431, 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_Zn(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82027139
_cell_length_b   6.82027139
_cell_length_c   6.82027139
_cell_angle_alpha   119.57166500
_cell_angle_beta   119.08138261
_cell_angle_gamma   91.17102145
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CoS2)2
_chemical_formula_sum   'Zn2 Co4 S8'
_cell_volume   226.55867662
_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
  Zn  Zn0  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  S  S6  1  0.20662900  0.24294700  0.96368200  1.0
  S  S7  1  0.76745400  0.79595700  0.52850300  1.0
  S  S8  1  0.77926500  0.24294700  0.53631800  1.0
  S  S9  1  0.23254600  0.76104900  0.02850300  1.0
  S  S10  1  0.22073500  0.75705300  0.46368200  1.0
  S  S11  1  0.23254600  0.20404300  0.47149700  1.0
  S  S12  1  0.76745400  0.23895100  0.97149700  1.0
  S  S13  1  0.79337100  0.75705300  0.03631800  1.0

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