Fe(RhS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10754 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Fe(RhS2)2

MP-ID

mp-10754

Elements

Sites

Density

5.3163

g/cm³

Volume

243.58

Å³

Cell a

7.0100

Cell b

7.0100

Cell c

7.0100

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
15.48	5.7236	45.6	(1,1,1)
25.41	3.5050	13.9	(2,1,1)
29.89	2.9891	100.0	(2,2,1)
31.25	2.8618	9.1	(2,2,2)
36.25	2.4784	56.0	(2,2,0)
39.63	2.2743	4.8	(3,2,2)
44.79	2.0236	5.0	(3,3,2)
47.67	1.9079	43.7	(3,3,3)
52.19	1.7525	73.7	(4,2,2)
54.78	1.6757	9.7	(4,3,2)
58.92	1.5675	1.8	(4,3,1)
61.32	1.5118	12.3	(4,4,3)
62.11	1.4945	5.4	(4,4,2)
65.20	1.4309	12.0	(4,4,4)
67.47	1.3882	5.8	(5,3,3)
71.17	1.3248	2.7	(5,4,3)
73.36	1.2906	19.0	(5,4,4)
76.94	1.2392	10.9	(4,4,0)
82.58	1.1683	1.4	(6,3,3)
84.67	1.1447	12.4	(6,4,3)
85.36	1.1372	2.4	(6,4,4)
88.14	1.1084	15.9	(6,4,2)

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Energy Properties

Formation Energy/atom

-0.69437

eV/atom

Energy/atom

-6.37269

eV/atom

Energy above Hull

0.0773

eV/atom

Uncorrected Energy

-6.0853

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8201

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.8405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2624

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadncnc aaadsret aaaefykj aaaetzli aaafiwbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10754

Reference Citation

The crystal structure and related material properties of Fe(RhS2)2 were obtained from the Materials Project database (MP-ID: mp-10754, 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_Fe(RhS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00998934
_cell_length_b   7.00998934
_cell_length_c   7.00998934
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(RhS2)2
_chemical_formula_sum   'Fe2 Rh4 S8'
_cell_volume   243.57744757
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh2  1  0.62500000  0.12500000  0.12500000  1.0
  Rh  Rh3  1  0.12500000  0.12500000  0.12500000  1.0
  Rh  Rh4  1  0.12500000  0.62500000  0.12500000  1.0
  Rh  Rh5  1  0.12500000  0.12500000  0.62500000  1.0
  S  S6  1  0.36601000  0.36601000  0.36601000  1.0
  S  S7  1  0.34803100  0.88399000  0.88399000  1.0
  S  S8  1  0.88399000  0.88399000  0.34803100  1.0
  S  S9  1  0.88399000  0.34803100  0.88399000  1.0
  S  S10  1  0.36601000  0.36601000  0.90196900  1.0
  S  S11  1  0.36601000  0.90196900  0.36601000  1.0
  S  S12  1  0.88399000  0.88399000  0.88399000  1.0
  S  S13  1  0.90196900  0.36601000  0.36601000  1.0

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