Al(CoS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045348 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Al(CoS2)2

MP-ID

mp-1045348

Elements

Sites

Density

4.0661

g/cm³

Volume

223.06

Å³

Cell a

6.8074

Cell b

6.8074

Cell c

6.8074

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 17)

2θ	d (Å)	I	hkl
15.95	5.5582	86.7	(1,1,1)
26.18	3.4037	10.6	(2,1,1)
30.80	2.9027	80.4	(2,2,1)
37.36	2.4068	100.0	(2,2,0)
40.86	2.2086	1.9	(3,2,2)
46.20	1.9651	2.5	(3,3,2)
49.18	1.8527	50.7	(3,3,3)
53.87	1.7019	93.4	(4,2,2)
56.56	1.6273	15.0	(4,3,2)
63.35	1.4681	10.0	(4,4,3)
67.39	1.3896	17.8	(4,4,4)
69.76	1.3481	10.7	(4,4,1)
73.63	1.2865	2.9	(5,4,3)
75.92	1.2534	14.0	(5,4,4)
79.68	1.2034	12.6	(4,4,0)
85.61	1.1346	1.8	(5,5,2)
87.81	1.1117	11.4	(5,5,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.65930

eV/atom

Energy/atom

-9.99311

eV/atom

Energy above Hull

0.1043

eV/atom

Uncorrected Energy

-5.4887

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1249

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

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

0.493

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmkx aaadedpe aaaduvdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045348

Reference Citation

The crystal structure and related material properties of Al(CoS2)2 were obtained from the Materials Project database (MP-ID: mp-1045348, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Al(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80741032
_cell_length_b   6.80741032
_cell_length_c   6.80741032
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(CoS2)2
_chemical_formula_sum   'Al2 Co4 S8'
_cell_volume   223.06466908
_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  0.25000000  0.25000000  0.25000000  1.0
  Al  Al1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.12500000  0.62500000  0.62500000  1.0
  Co  Co3  1  0.62500000  0.62500000  0.12500000  1.0
  Co  Co4  1  0.62500000  0.62500000  0.62500000  1.0
  Co  Co5  1  0.62500000  0.12500000  0.62500000  1.0
  S  S6  1  0.41533000  0.86155700  0.86155700  1.0
  S  S7  1  0.86155700  0.86155700  0.41533000  1.0
  S  S8  1  0.86155700  0.86155700  0.86155700  1.0
  S  S9  1  0.83467000  0.38844300  0.38844300  1.0
  S  S10  1  0.38844300  0.83467000  0.38844300  1.0
  S  S11  1  0.38844300  0.38844300  0.83467000  1.0
  S  S12  1  0.86155700  0.41533000  0.86155700  1.0
  S  S13  1  0.38844300  0.38844300  0.38844300  1.0

Get direct link