Al(CoS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045423 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Al(CoS2)2

MP-ID

mp-1045423

Elements

Sites

Density

4.1111

g/cm³

Volume

220.63

Å³

Cell a

6.7562

Cell b

6.7562

Cell c

6.7562

α Angle

120.37

β Angle

117.96

γ Angle

91.46

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
15.82	5.6020	78.4	(1,0,0)
16.20	5.4722	17.2	(0,1,0)
18.82	4.7159	2.9	(1,1,-1)
26.53	3.3593	1.3	(1,-1,-1)
30.43	2.9375	4.9	(1,0,1)
31.04	2.8810	12.3	(0,1,1)
31.21	2.8654	8.1	(2,1,-1)
31.42	2.8476	2.4	(1,2,-1)
31.95	2.8010	1.2	(2,0,0)
37.19	2.4175	100.0	(0,0,2)
38.17	2.3580	47.2	(2,2,-2)
40.94	2.2042	1.5	(2,1,0)
41.42	2.1801	2.3	(1,2,0)
42.00	2.1513	1.8	(1,1,1)
48.65	1.8716	12.7	(1,0,2)
49.34	1.8471	2.5	(0,1,2)
50.10	1.8207	5.1	(3,2,-2)
50.24	1.8161	1.1	(2,3,-2)
52.57	1.7408	15.1	(2,-2,2)
54.35	1.6880	59.4	(2,2,0)
54.64	1.6797	15.4	(2,-2,-2)
55.38	1.6589	1.2	(2,-1,2)
56.37	1.6321	5.3	(2,1,1)
57.00	1.6158	1.2	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.56839

eV/atom

Energy/atom

-9.90221

eV/atom

Energy above Hull

0.1953

eV/atom

Uncorrected Energy

-5.3978

eV/atom

Volume/atom

15.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9630

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008900

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

0.8392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3997

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.147

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmng aaadunpp aaaeabye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045423

Reference Citation

The crystal structure and related material properties of Al(CoS2)2 were obtained from the Materials Project database (MP-ID: mp-1045423, 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_Al(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75621567
_cell_length_b   6.75621567
_cell_length_c   6.75621567
_cell_angle_alpha   120.36820208
_cell_angle_beta   117.96159542
_cell_angle_gamma   91.46494687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(CoS2)2
_chemical_formula_sum   'Al2 Co4 S8'
_cell_volume   220.62632858
_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
  Al  Al0  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.50000000  1.0
  S  S6  1  0.72055800  0.25388100  0.46667700  1.0
  S  S7  1  0.73827800  0.72903700  0.49075900  1.0
  S  S8  1  0.28720400  0.25388100  0.03332300  1.0
  S  S9  1  0.26172200  0.75248100  0.99075900  1.0
  S  S10  1  0.71279600  0.74611900  0.96667700  1.0
  S  S11  1  0.26172200  0.27096300  0.50924100  1.0
  S  S12  1  0.73827800  0.24751900  0.00924100  1.0
  S  S13  1  0.27944200  0.74611900  0.53332300  1.0

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