CsCu4S3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7785 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CsCu4S3

MP-ID

mp-7785

Elements

Sites

Density

5.2567

g/cm³

Volume

152.67

Å³

Cell a

3.9694

Cell b

3.9694

Cell c

9.6894

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/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
9.13	9.6894	25.4	(0,0,1)
22.40	3.9694	16.3	(1,0,0)
24.23	3.6731	22.1	(1,0,1)
27.62	3.2298	60.0	(0,0,3)
29.08	3.0704	100.0	(1,0,2)
31.88	2.8068	1.7	(1,1,0)
33.23	2.6959	96.9	(1,1,1)
35.84	2.5053	16.1	(1,0,3)
37.02	2.4286	33.0	(1,1,2)
42.68	2.1186	23.7	(1,1,3)
43.78	2.0677	6.9	(1,0,4)
45.71	1.9847	67.3	(2,0,0)
46.72	1.9443	1.6	(2,0,1)
46.88	1.9379	2.5	(0,0,5)
49.72	1.8338	80.9	(1,1,4)
51.48	1.7752	3.7	(2,1,0)
52.40	1.7461	5.9	(2,1,1)
52.55	1.7414	1.3	(1,0,5)
54.25	1.6910	35.6	(2,0,3)
55.10	1.6668	29.8	(2,1,2)
57.03	1.6149	7.6	(0,0,6)
57.82	1.5947	4.6	(1,1,5)
59.41	1.5557	7.4	(2,1,3)
62.05	1.4958	8.9	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.47516

eV/atom

Energy/atom

-12.04988

eV/atom

Energy above Hull

0.0537

eV/atom

Uncorrected Energy

-4.1135

eV/atom

Volume/atom

19.08

Å³

c/a Ratio

2.4410

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

44.731

GPa

G_VRH

20.578

GPa

Young's Modulus E

53.526

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.174

Vickers Hardness Est.

1.730

GPa

Ductility

Brittle

Anisotropy

0.728

Lame λ

31.012

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.4234

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5603

smaller = more stable mixing

VEC

7.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7280

Homogeneous Poisson ν

0.3010

Debye Temperature

274.0

Sound Velocity

2,210.2

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (5)

aaadmmtl aaadsurv aaadxpqp aaaeumxh aaafjiip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7785

Reference Citation

The crystal structure and related material properties of CsCu4S3 were obtained from the Materials Project database (MP-ID: mp-7785, 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_CsCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96938200
_cell_length_b   3.96938200
_cell_length_c   9.68938700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCu4S3
_chemical_formula_sum   'Cs1 Cu4 S3'
_cell_volume   152.66591822
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.14930300  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.85069700  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.85069700  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.14930300  1.0
  S  S5  1  0.50000000  0.50000000  0.72895300  1.0
  S  S6  1  0.50000000  0.50000000  0.27104700  1.0
  S  S7  1  0.00000000  0.00000000  0.00000000  1.0

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