Zn(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045448 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Zn(CrS2)2

MP-ID

mp-1045448

Elements

Sites

Density

3.9634

g/cm³

Volume

249.42

Å³

Cell a

7.0205

Cell b

7.0205

Cell c

7.0205

α Angle

119.20

β Angle

118.09

γ Angle

92.37

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
15.28	5.7972	41.3	(1,0,0)
18.25	4.8607	14.4	(1,1,-1)
24.65	3.6109	6.4	(1,-1,1)
25.07	3.5527	7.0	(1,-1,-1)
29.22	3.0559	2.0	(1,0,1)
29.49	3.0292	7.6	(0,1,1)
30.23	2.9565	5.4	(2,1,-1)
30.85	2.8986	3.8	(2,0,0)
31.18	2.8683	3.4	(0,2,0)
35.45	2.5325	100.0	(0,0,2)
36.99	2.4304	45.1	(2,2,-2)
39.15	2.3012	1.1	(1,-2,-1)
39.66	2.2725	2.1	(1,2,0)
40.15	2.2459	8.0	(1,1,1)
44.96	2.0162	2.6	(3,1,-1)
45.20	2.0059	2.9	(1,3,-1)
46.52	1.9523	6.6	(1,0,2)
48.49	1.8774	2.3	(3,2,-2)
50.55	1.8055	15.7	(2,-2,2)
51.44	1.7764	15.5	(2,-2,-2)
52.16	1.7535	59.3	(2,2,0)
53.99	1.6984	2.4	(1,-2,-2)
54.02	1.6975	3.2	(2,1,1)
54.19	1.6925	2.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.88830

eV/atom

Energy/atom

-6.19051

eV/atom

Energy above Hull

0.1593

eV/atom

Uncorrected Energy

-5.9031

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048110

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

0.5197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4569

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmor aaadbwya aaaduvpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045448

Reference Citation

The crystal structure and related material properties of Zn(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1045448, 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_Zn(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02047463
_cell_length_b   7.02047463
_cell_length_c   7.02047463
_cell_angle_alpha   119.19735442
_cell_angle_beta   118.09324167
_cell_angle_gamma   92.36543034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CrS2)2
_chemical_formula_sum   'Zn2 Cr4 S8'
_cell_volume   249.42454667
_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  0.00000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.50000000  0.50000000  1.0
  S  S6  1  0.72593700  0.25022400  0.47571300  1.0
  S  S7  1  0.74418200  0.72810400  0.48392300  1.0
  S  S8  1  0.27451000  0.25022400  0.02428700  1.0
  S  S9  1  0.25581800  0.73974100  0.98392300  1.0
  S  S10  1  0.72549000  0.74977600  0.97571300  1.0
  S  S11  1  0.25581800  0.27189600  0.51607700  1.0
  S  S12  1  0.74418200  0.26025900  0.01607700  1.0
  S  S13  1  0.27406300  0.74977600  0.52428700  1.0

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