LiRhS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201361 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiRhS4

MP-ID

mp-3201361

Elements

Sites

Density

4.1049

g/cm³

Volume

192.64

Å³

Cell a

5.7189

Cell b

5.7473

Cell c

5.8619

α Angle

88.96

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
15.12	5.8609	100.0	(0,0,1)
21.93	4.0536	86.6	(1,1,0)
26.58	3.3540	9.6	(1,1,1)
26.90	3.3141	7.5	(1,1,-1)
30.50	2.9305	35.9	(0,0,2)
31.13	2.8732	31.4	(0,2,0)
31.28	2.8594	33.9	(2,0,0)
34.39	2.6080	13.8	(1,0,2)
34.52	2.5986	34.9	(0,2,1)
34.91	2.5699	19.5	(2,0,1)
35.05	2.5600	14.0	(2,1,0)
37.65	2.3894	2.0	(1,1,2)
38.04	2.3658	7.4	(1,2,1)
38.12	2.3606	43.6	(1,1,-2)
38.25	2.3530	4.8	(2,1,1)
38.49	2.3391	7.5	(2,1,-1)
38.51	2.3378	5.7	(1,2,-1)
43.72	2.0705	8.2	(0,2,2)
44.26	2.0466	16.6	(2,0,2)
44.56	2.0332	8.1	(0,2,-2)
44.71	2.0268	16.2	(2,2,0)
46.48	1.9537	7.1	(0,0,3)
47.27	1.9231	13.3	(2,2,1)
47.66	1.9080	5.5	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.69880

eV/atom

Energy/atom

-10.47532

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4753

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.0250

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

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0889

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5843

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

S-rich Multi-Component

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (1)

aaahadth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201361

Reference Citation

The crystal structure and related material properties of LiRhS4 were obtained from the Materials Project database (MP-ID: mp-3201361, 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_LiRhS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71888690
_cell_length_b   5.74731987
_cell_length_c   5.86190101
_cell_angle_alpha   88.96043941
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRhS4
_chemical_formula_sum   'Li2 Rh2 S8'
_cell_volume   192.63884640
_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
  Li  Li0  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.88971174  0.61242169  0.90477779  1.0
  S  S5  1  0.38971174  0.88757831  0.09522221  1.0
  S  S6  1  0.09512692  0.10106824  0.61108187  1.0
  S  S7  1  0.59512692  0.39893176  0.38891813  1.0
  S  S8  1  0.11028826  0.38757831  0.09522221  1.0
  S  S9  1  0.61028826  0.11242169  0.90477779  1.0
  S  S10  1  0.90487308  0.89893176  0.38891813  1.0
  S  S11  1  0.40487308  0.60106824  0.61108187  1.0

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