Cs(RuS)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201549 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs(RuS)2

MP-ID

mp-3201549

Elements

Sites

Density

6.1135

g/cm³

Volume

108.42

Å³

Cell a

7.5072

Cell b

7.5072

Cell c

7.5072

α Angle

149.54

β Angle

149.54

γ Angle

43.62

Space Group

I4/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
12.70	6.9699	52.4	(1,1,-1)
23.44	3.7951	17.2	(0,1,0)
23.44	3.7951	17.2	(1,0,0)
25.56	3.4849	70.5	(2,2,-2)
29.71	3.0069	84.1	(2,1,-1)
34.64	2.5893	33.3	(0,2,-1)
34.64	2.5893	100.0	(2,0,-1)
39.59	2.2766	5.2	(2,3,-2)
39.59	2.2766	5.2	(3,2,-2)
41.47	2.1775	2.8	(1,3,-2)
41.47	2.1775	8.3	(3,1,-2)
46.02	1.9721	25.3	(1,-1,-1)
46.02	1.9721	25.3	(1,-1,1)
47.94	1.8976	3.2	(0,2,0)
47.94	1.8976	3.2	(2,0,0)
51.17	1.7851	54.9	(4,2,-3)
51.17	1.7851	18.3	(3,3,-4)
51.40	1.7777	3.8	(4,3,-3)
52.28	1.7499	2.1	(1,-2,0)
52.28	1.7499	4.1	(0,1,1)
52.28	1.7499	2.1	(1,0,1)
52.52	1.7425	10.5	(4,4,-4)
53.38	1.7163	9.2	(1,3,-1)
53.38	1.7163	9.2	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.69342

eV/atom

Energy/atom

-19.09854

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0985

eV/atom

Volume/atom

21.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.6069

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6622

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

18.187

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.388

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.400

Related Tasks

Related computation task IDs (1)

aaahaean

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201549

Reference Citation

The crystal structure and related material properties of Cs(RuS)2 were obtained from the Materials Project database (MP-ID: mp-3201549, 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_Cs(RuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50715192
_cell_length_b   7.50715243
_cell_length_c   7.50715166
_cell_angle_alpha   149.54041394
_cell_angle_beta   149.54042191
_cell_angle_gamma   43.61644298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(RuS)2
_chemical_formula_sum   'Cs1 Ru2 S2'
_cell_volume   108.42415392
_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  0.00000000  1.0
  Ru  Ru1  1  0.75000000  0.25000000  0.50000000  1.0
  Ru  Ru2  1  0.25000000  0.75000000  0.50000000  1.0
  S  S3  1  0.33655001  0.33655001  0.00000000  1.0
  S  S4  1  0.66345099  0.66345099  1.00000000  1.0

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