Lu2Rh6S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202983 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Lu2Rh6S

MP-ID

mp-3202983

Elements

Sites

Density

11.7250

g/cm³

Volume

141.54

Å³

Cell a

5.8497

Cell b

5.8497

Cell c

5.8497

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.48	4.1364	5.3	(1,1,0)
30.56	2.9249	10.8	(2,1,1)
30.56	2.9249	5.4	(1,-1,0)
37.67	2.3881	90.0	(2,2,2)
37.67	2.3881	90.0	(0,2,0)
43.77	2.0682	100.0	(2,2,0)
47.93	1.8979	2.8	(2,3,2)
47.93	1.8979	1.2	(1,-2,0)
49.26	1.8498	3.0	(2,3,1)
54.33	1.6887	2.8	(3,3,2)
54.33	1.6887	2.8	(1,3,0)
57.92	1.5921	2.0	(3,3,1)
57.92	1.5921	1.4	(2,0,3)
63.63	1.4624	10.5	(4,2,2)
63.63	1.4624	42.0	(2,4,2)
63.63	1.4624	10.5	(0,2,-2)
72.22	1.3080	1.6	(4,1,3)
72.22	1.3080	1.9	(1,4,3)
76.36	1.2472	5.3	(4,4,2)
76.36	1.2472	21.2	(4,2,0)
76.36	1.2472	31.8	(2,2,-2)
76.36	1.2472	5.3	(2,-2,2)
80.43	1.1941	5.2	(4,4,4)
80.43	1.1941	5.2	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.84492

eV/atom

Energy/atom

-26.29060

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2906

eV/atom

Volume/atom

15.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0315

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.9581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4474

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.667

Related Tasks

Related computation task IDs (1)

aaahagdr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202983

Reference Citation

The crystal structure and related material properties of Lu2Rh6S were obtained from the Materials Project database (MP-ID: mp-3202983, 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_Lu2Rh6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84971511
_cell_length_b   5.84971419
_cell_length_c   5.84971424
_cell_angle_alpha   59.99998878
_cell_angle_beta   59.99999398
_cell_angle_gamma   59.99999079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Rh6S
_chemical_formula_sum   'Lu2 Rh6 S1'
_cell_volume   141.54317387
_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
  Lu  Lu0  1  0.25000000  0.25000000  0.25000000  1.0
  Lu  Lu1  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh2  1  0.73553252  0.26446848  0.26446848  1.0
  Rh  Rh3  1  0.26446848  0.73553252  0.26446848  1.0
  Rh  Rh4  1  0.73553152  0.73553152  0.26446948  1.0
  Rh  Rh5  1  0.26446948  0.73553152  0.73553152  1.0
  Rh  Rh6  1  0.26446848  0.26446848  0.73553252  1.0
  Rh  Rh7  1  0.73553152  0.26446948  0.73553152  1.0
  S  S8  1  0.00000000  0.00000000  0.00000000  1.0

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