CsURhS3

High-Entropy Materials HEA

MP-ID: mp-3252731 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CsURhS3

MP-ID

mp-3252731

Elements

Sites

Density

6.1910

g/cm³

Volume

305.79

Å³

Cell a

8.1584

Cell b

8.1584

Cell c

10.2179

α Angle

90.00

β Angle

90.00

γ Angle

153.28

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.15	7.9376	100.0	(1,-1,0)
14.13	6.2684	2.2	(1,-1,1)
20.68	4.2960	52.0	(1,-1,2)
22.40	3.9688	52.7	(2,-2,0)
24.06	3.6995	3.8	(2,-2,1)
24.26	3.6682	2.9	(1,0,0)
24.26	3.6682	2.9	(0,1,0)
25.81	3.4525	7.6	(1,0,1)
28.52	3.1300	1.1	(1,-1,3)
29.08	3.0706	9.8	(2,-1,0)
29.08	3.0706	9.8	(1,-2,0)
29.99	2.9797	53.8	(1,0,2)
30.40	2.9407	41.2	(2,-1,1)
33.88	2.6459	1.5	(3,-3,0)
34.07	2.6318	51.3	(2,-1,2)
35.13	2.5545	33.0	(0,0,4)
35.98	2.4960	4.2	(1,0,3)
35.98	2.4960	4.2	(0,1,3)
36.97	2.4317	11.0	(1,-1,4)
37.02	2.4286	8.2	(3,-2,0)
38.31	2.3495	19.3	(3,-3,2)
39.51	2.2806	10.7	(2,-1,3)
41.16	2.1934	42.8	(3,-2,2)
42.07	2.1480	26.9	(2,-2,4)

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Energy Properties

Formation Energy/atom

-1.40680

eV/atom

Energy/atom

-26.95494

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9549

eV/atom

Volume/atom

25.48

Å³

c/a Ratio

1.2525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0745

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.1057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6988

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.955

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252731

Reference Citation

The crystal structure and related material properties of CsURhS3 were obtained from the Materials Project database (MP-ID: mp-3252731, 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_CsURhS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15835300
_cell_length_b   8.15835248
_cell_length_c   10.21789509
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.28010303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsURhS3
_chemical_formula_sum   'Cs2 U2 Rh2 S6'
_cell_volume   305.78833528
_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
  Cs  Cs0  1  0.24178838  0.75820962  0.25000000  1.0
  Cs  Cs1  1  0.75820962  0.24178838  0.75000000  1.0
  U  U2  1  0.49999900  0.49999900  0.00000000  1.0
  U  U3  1  0.49999900  0.49999900  0.50000000  1.0
  Rh  Rh4  1  0.96742783  0.03257117  0.25000000  1.0
  Rh  Rh5  1  0.03257117  0.96742783  0.75000000  1.0
  S  S6  1  0.88370915  0.11628985  0.05285193  1.0
  S  S7  1  0.55244078  0.44755722  0.25000000  1.0
  S  S8  1  0.88370915  0.11628985  0.44714907  1.0
  S  S9  1  0.11628985  0.88370915  0.55285193  1.0
  S  S10  1  0.44755722  0.55244078  0.75000000  1.0
  S  S11  1  0.11628985  0.88370915  0.94714807  1.0

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