RbCu4S3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025519 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

RbCu4S3

MP-ID

mp-1025519

Elements

Sites

Density

5.0751

g/cm³

Volume

142.61

Å³

Cell a

3.8751

Cell b

3.8751

Cell c

9.4968

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

Yes

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
9.31	9.4968	77.9	(0,0,1)
18.69	4.7484	6.2	(0,0,2)
22.95	3.8751	7.5	(1,0,0)
24.82	3.5879	6.2	(1,0,1)
28.19	3.1656	68.1	(0,0,3)
29.76	3.0022	96.9	(1,0,2)
32.68	2.7401	9.6	(1,1,0)
34.05	2.6327	100.0	(1,1,1)
36.66	2.4516	14.9	(1,0,3)
37.91	2.3733	44.0	(1,1,2)
43.69	2.0718	66.8	(1,1,3)
44.77	2.0244	5.8	(1,0,4)
46.89	1.9375	85.0	(2,0,0)
47.92	1.8984	5.2	(2,0,1)
50.89	1.7943	75.7	(1,1,4)
50.90	1.7939	1.4	(2,0,2)
52.83	1.7330	1.7	(2,1,0)
53.77	1.7048	1.9	(2,1,1)
55.61	1.6526	39.3	(2,0,3)
56.53	1.6280	27.7	(2,1,2)
58.30	1.5828	13.4	(0,0,6)
59.19	1.5610	12.1	(1,1,5)
60.95	1.5201	6.5	(2,1,3)
63.49	1.4653	5.6	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.58889

eV/atom

Energy/atom

-4.31259

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6900

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

2.4507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

0.4240

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.768%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5521

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

0.615

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (5)

aaadmwrx aaadsqty aaaelxoc aaaeumii aaafihwn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025519

Reference Citation

The crystal structure and related material properties of RbCu4S3 were obtained from the Materials Project database (MP-ID: mp-1025519, 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_RbCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87508514
_cell_length_b   3.87508514
_cell_length_c   9.49674759
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCu4S3
_chemical_formula_sum   'Rb1 Cu4 S3'
_cell_volume   142.60586689
_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
  Rb  Rb0  1  -0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.15738988  1.0
  Cu  Cu2  1  -0.00000000  0.50000000  0.84261012  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.15738988  1.0
  Cu  Cu4  1  0.50000000  -0.00000000  0.84261012  1.0
  S  S5  1  0.50000000  0.50000000  0.28569993  1.0
  S  S6  1  0.50000000  0.50000000  0.71430007  1.0
  S  S7  1  -0.00000000  0.00000000  -0.00000000  1.0

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