Cu4W(SCl)4

High-Entropy Materials HEA

MP-ID: mp-672345 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cu4W(SCl)4

MP-ID

mp-672345

Elements

Sites

Density

4.2731

g/cm³

Volume

550.34

Å³

Cell a

9.9656

Cell b

9.9656

Cell c

9.9656

α Angle

95.41

β Angle

95.41

γ Angle

144.25

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.32	9.4846	73.1	(1,-1,0)
13.20	6.7066	100.0	(1,-1,1)
15.92	5.5662	8.8	(1,0,-1)
18.71	4.7423	9.4	(2,-2,0)
20.74	4.2832	3.4	(2,-1,0)
20.94	4.2416	27.8	(2,-2,1)
24.66	3.6098	41.6	(2,-1,-2)
26.58	3.3533	2.0	(2,-2,2)
28.23	3.1615	7.7	(3,-3,0)
29.19	3.0589	3.5	(1,1,-1)
29.79	2.9993	1.4	(3,-3,1)
30.71	2.9113	7.6	(1,1,-2)
32.16	2.7831	12.0	(2,0,-2)
34.08	2.6305	17.1	(3,-3,2)
34.90	2.5706	13.0	(3,-1,-1)
36.21	2.4811	2.2	(2,0,-3)
36.58	2.4568	13.9	(3,-2,-3)
37.95	2.3711	5.0	(4,-4,0)
39.16	2.3003	7.9	(4,-4,1)
39.89	2.2599	5.9	(3,-1,-3)
40.35	2.2355	21.2	(3,-3,3)
41.06	2.1984	63.7	(1,1,-4)
42.20	2.1416	12.1	(4,-2,0)
42.63	2.1208	7.7	(4,-4,2)

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Energy Properties

Formation Energy/atom

-0.47158

eV/atom

Energy/atom

-4.57148

eV/atom

Energy above Hull

0.3548

eV/atom

Uncorrected Energy

-4.2278

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1850

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.308

Element Family

3d-TM

Solute Fraction

0.692

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2853

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6859

J/mol·K

Ω Parameter

1.9739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4972

smaller = more stable mixing

VEC

7.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.734

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9271

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadocni aaadustz aaaefwgj aaaeqerx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672345

Reference Citation

The crystal structure and related material properties of Cu4W(SCl)4 were obtained from the Materials Project database (MP-ID: mp-672345, 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_Cu4W(SCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96563982
_cell_length_b   9.96563982
_cell_length_c   9.96563982
_cell_angle_alpha   95.40622318
_cell_angle_beta   95.40622318
_cell_angle_gamma   144.24932596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4W(SCl)4
_chemical_formula_sum   'Cu8 W2 S8 Cl8'
_cell_volume   550.34287147
_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
  Cu  Cu0  1  0.13723500  0.13723500  0.27447000  1.0
  Cu  Cu1  1  0.86276500  0.13723500  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.13336700  0.63336700  1.0
  Cu  Cu3  1  0.86276500  0.86276500  0.72553000  1.0
  Cu  Cu4  1  0.13723500  0.86276500  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.86663300  0.36663300  1.0
  Cu  Cu6  1  0.13336700  0.50000000  0.63336700  1.0
  Cu  Cu7  1  0.86663300  0.50000000  0.36663300  1.0
  W  W8  1  0.00000000  0.00000000  0.00000000  1.0
  W  W9  1  0.50000000  0.50000000  0.00000000  1.0
  S  S10  1  0.09754700  0.25045900  0.84708800  1.0
  S  S11  1  0.40337100  0.25045900  0.15291200  1.0
  S  S12  1  0.59662900  0.74954100  0.84708800  1.0
  S  S13  1  0.25045900  0.09754700  0.84708800  1.0
  S  S14  1  0.90245300  0.74954100  0.15291200  1.0
  S  S15  1  0.74954100  0.90245300  0.15291200  1.0
  S  S16  1  0.25045900  0.40337100  0.15291200  1.0
  S  S17  1  0.74954100  0.59662900  0.84708800  1.0
  Cl  Cl18  1  0.87885900  0.37885900  0.75771800  1.0
  Cl  Cl19  1  0.37885900  0.87885900  0.75771800  1.0
  Cl  Cl20  1  0.62114100  0.37885900  0.50000000  1.0
  Cl  Cl21  1  0.12114100  0.87885900  0.50000000  1.0
  Cl  Cl22  1  0.87885900  0.12114100  0.50000000  1.0
  Cl  Cl23  1  0.62114100  0.12114100  0.24228200  1.0
  Cl  Cl24  1  0.12114100  0.62114100  0.24228200  1.0
  Cl  Cl25  1  0.37885900  0.62114100  0.50000000  1.0

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