Cr(GaS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672297 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Cr(GaS2)2

MP-ID

mp-672297

Elements

Sites

Density

4.1001

g/cm³

Volume

258.96

Å³

Cell a

7.1545

Cell b

7.1545

Cell c

7.1545

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 20)

2θ	d (Å)	I	hkl
15.17	5.8416	14.7	(1,1,1)
24.89	3.5773	18.3	(2,1,1)
29.28	3.0507	100.0	(2,2,1)
35.49	2.5295	59.9	(2,2,0)
38.79	2.3212	4.7	(3,2,2)
43.83	2.0653	7.2	(3,3,2)
46.65	1.9472	35.3	(3,3,3)
51.06	1.7886	85.9	(4,2,2)
53.59	1.7103	3.9	(4,3,2)
57.62	1.5998	2.9	(4,3,1)
59.95	1.5430	11.9	(4,4,3)
63.72	1.4604	13.3	(4,4,4)
65.93	1.4168	2.2	(5,3,3)
69.52	1.3521	3.1	(5,4,3)
71.64	1.3173	20.3	(5,4,4)
75.11	1.2648	12.9	(4,4,0)
80.56	1.1924	1.5	(6,3,3)
82.58	1.1683	10.5	(6,4,3)
85.92	1.1312	18.0	(6,4,2)
87.92	1.1106	1.5	(6,5,4)

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Energy Properties

Formation Energy/atom

-0.69546

eV/atom

Energy/atom

-5.30386

eV/atom

Energy above Hull

0.2662

eV/atom

Uncorrected Energy

-5.0164

eV/atom

Volume/atom

18.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9263

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026750

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

0.1618

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.824%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4084

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.385

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadmyhz aaadraiq aaadxami aaaetvxn aaafjexk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672297

Reference Citation

The crystal structure and related material properties of Cr(GaS2)2 were obtained from the Materials Project database (MP-ID: mp-672297, 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_Cr(GaS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15451914
_cell_length_b   7.15451914
_cell_length_c   7.15451914
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(GaS2)2
_chemical_formula_sum   'Cr2 Ga4 S8'
_cell_volume   258.95622281
_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
  Cr  Cr0  1  0.75000000  0.75000000  0.75000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga2  1  0.62500000  0.12500000  0.12500000  1.0
  Ga  Ga3  1  0.12500000  0.12500000  0.62500000  1.0
  Ga  Ga4  1  0.12500000  0.12500000  0.12500000  1.0
  Ga  Ga5  1  0.12500000  0.62500000  0.12500000  1.0
  S  S6  1  0.87508700  0.37497100  0.37497100  1.0
  S  S7  1  0.87502900  0.87502900  0.87502900  1.0
  S  S8  1  0.37491300  0.87502900  0.87502900  1.0
  S  S9  1  0.37497100  0.87508700  0.37497100  1.0
  S  S10  1  0.37497100  0.37497100  0.87508700  1.0
  S  S11  1  0.87502900  0.87502900  0.37491300  1.0
  S  S12  1  0.37497100  0.37497100  0.37497100  1.0
  S  S13  1  0.87502900  0.37491300  0.87502900  1.0

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