AlCu6WS8

高熵材料 HEA

MP-ID: mp-3293650 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

AlCu6WS8

MP-ID

mp-3293650

Elements

Sites

Density

4.6876

g/cm³

Volume

601.23

Å³

Cell a

7.4929

Cell b

7.4929

Cell c

12.3654

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.65	6.4891	11.9	(1,0,-1,0)
14.33	6.1827	15.2	(0,0,0,2)
15.42	5.7459	100.0	(1,0,-1,1)
19.83	4.4762	7.1	(0,1,-1,2)
19.83	4.4762	14.2	(1,0,-1,2)
23.75	3.7465	1.5	(1,1,-2,0)
25.60	3.4793	12.6	(1,0,-1,3)
27.49	3.2445	4.0	(2,0,-2,0)
27.84	3.2041	14.9	(1,1,-2,2)
27.84	3.2041	7.4	(2,-1,-1,2)
28.44	3.1383	36.7	(2,0,-2,1)
28.88	3.0914	13.7	(0,0,0,4)
31.13	2.8730	20.3	(2,0,-2,2)
32.07	2.7908	3.0	(1,0,-1,4)
35.20	2.5494	13.2	(2,0,-2,3)
36.64	2.4526	2.1	(2,1,-3,0)
36.64	2.4526	2.1	(3,-1,-2,0)
37.38	2.4058	17.9	(2,1,-3,1)
37.38	2.4058	8.9	(3,-1,-2,1)
37.73	2.3844	7.8	(1,1,-2,4)
37.73	2.3844	15.6	(2,-1,-1,4)
38.97	2.3109	1.4	(0,1,-1,5)
38.97	2.3109	2.7	(1,0,-1,5)
39.53	2.2798	2.8	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.57463

eV/atom

Energy/atom

-12.29045

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2905

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

1.6503

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.4879

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3560

smaller = more stable mixing

VEC

7.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293650

Reference Citation

The crystal structure and related material properties of AlCu6WS8 were obtained from the Materials Project database (MP-ID: mp-3293650, 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_AlCu6WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49292943
_cell_length_b   7.49293023
_cell_length_c   12.36540691
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu6WS8
_chemical_formula_sum   'Al2 Cu12 W2 S16'
_cell_volume   601.23244550
_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  0.00000000  0.00000000  0.85176569  1.0
  Al  Al1  1  0.00000000  0.00000000  0.35176569  1.0
  Cu  Cu2  1  0.83903241  0.67806681  0.10643011  1.0
  Cu  Cu3  1  0.50461019  0.49538981  0.35260400  1.0
  Cu  Cu4  1  0.00922038  0.50461019  0.85260400  1.0
  Cu  Cu5  1  0.83903241  0.16096759  0.10643011  1.0
  Cu  Cu6  1  0.49538981  0.50461019  0.85260400  1.0
  Cu  Cu7  1  0.16096759  0.32193319  0.60643011  1.0
  Cu  Cu8  1  0.50461019  0.00922038  0.35260400  1.0
  Cu  Cu9  1  0.99077962  0.49538981  0.35260400  1.0
  Cu  Cu10  1  0.16096759  0.83903241  0.60643011  1.0
  Cu  Cu11  1  0.49538981  0.99077962  0.85260400  1.0
  Cu  Cu12  1  0.67806681  0.83903241  0.60643011  1.0
  Cu  Cu13  1  0.32193319  0.16096759  0.10643011  1.0
  W  W14  1  0.33333300  0.66666700  0.48065102  1.0
  W  W15  1  0.66666700  0.33333300  0.98065102  1.0
  S  S16  1  0.00000000  0.00000000  0.03475814  1.0
  S  S17  1  0.33004469  0.16502284  0.29032837  1.0
  S  S18  1  0.83497716  0.16502284  0.29032837  1.0
  S  S19  1  0.00593518  0.50296809  0.54070816  1.0
  S  S20  1  0.83497716  0.66995531  0.29032837  1.0
  S  S21  1  0.66666700  0.33333300  0.79861727  1.0
  S  S22  1  0.16502284  0.33004469  0.79032837  1.0
  S  S23  1  0.49703191  0.50296809  0.54070816  1.0
  S  S24  1  0.00000000  0.00000000  0.53475814  1.0
  S  S25  1  0.33333300  0.66666700  0.29861727  1.0
  S  S26  1  0.99406482  0.49703191  0.04070816  1.0
  S  S27  1  0.49703191  0.99406482  0.54070816  1.0
  S  S28  1  0.16502284  0.83497716  0.79032837  1.0
  S  S29  1  0.66995531  0.83497716  0.79032837  1.0
  S  S30  1  0.50296809  0.00593518  0.04070816  1.0
  S  S31  1  0.50296809  0.49703191  0.04070816  1.0

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