RbFeS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078517 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

RbFeS2

MP-ID

mp-1078517

Elements

Sites

Density

3.2476

g/cm³

Volume

210.09

Å³

Cell a

7.2107

Cell b

7.2107

Cell c

7.2107

α Angle

136.45

β Angle

123.63

γ Angle

73.82

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.11	5.8650	32.5	(0,1,-1)
15.37	5.7654	11.5	(1,1,-1)
18.28	4.8526	7.7	(1,0,-1)
21.12	4.2072	22.6	(1,-1,0)
26.16	3.4060	57.8	(1,-1,1)
26.22	3.3985	16.6	(2,0,-1)
26.63	3.3475	63.6	(1,2,-2)
28.60	3.1214	100.0	(2,1,-2)
30.48	2.9325	4.6	(0,2,-2)
31.02	2.8827	2.6	(2,2,-2)
32.11	2.7878	53.8	(1,-2,1)
33.50	2.6747	12.3	(1,-1,-1)
36.94	2.4336	28.3	(2,-1,-1)
37.05	2.4263	16.3	(2,0,-2)
39.15	2.3012	26.0	(0,3,-2)
40.49	2.2279	2.8	(1,-2,2)
41.02	2.2004	1.1	(1,3,-3)
42.70	2.1177	1.3	(3,2,-3)
43.00	2.1036	1.1	(2,-2,0)
43.29	2.0902	4.5	(2,-2,1)
45.92	1.9762	51.6	(3,-1,-1)
46.20	1.9650	2.9	(1,-3,2)
46.31	1.9607	7.1	(3,1,-3)
46.45	1.9550	15.0	(0,3,-3)

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Energy Properties

Formation Energy/atom

-1.00422

eV/atom

Energy/atom

-5.43556

eV/atom

Energy above Hull

0.0041

eV/atom

Uncorrected Energy

-11.9968

eV/atom

Volume/atom

26.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028560

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7220

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaadncqo aaadswpt aaaeuavn aaafcrzv aaagbatr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078517

Reference Citation

The crystal structure and related material properties of RbFeS2 were obtained from the Materials Project database (MP-ID: mp-1078517, 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_RbFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21071659
_cell_length_b   7.21071659
_cell_length_c   7.21071659
_cell_angle_alpha   136.45433878
_cell_angle_beta   123.62515125
_cell_angle_gamma   73.82436661
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbFeS2
_chemical_formula_sum   'Rb2 Fe2 S4'
_cell_volume   210.08951390
_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
  Rb  Rb0  1  0.32606860  0.32606860  0.00000000  1.0
  Rb  Rb1  1  0.67393140  0.67393140  0.00000000  1.0
  Fe  Fe2  1  -0.00000000  0.25015677  0.25015677  1.0
  Fe  Fe3  1  -0.00000000  0.74984323  0.74984323  1.0
  S  S4  1  0.15294762  0.65294762  0.50000000  1.0
  S  S5  1  0.84705238  0.34705238  0.50000000  1.0
  S  S6  1  0.74446458  0.00000000  0.74446458  1.0
  S  S7  1  0.25553542  -0.00000000  0.25553542  1.0

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