RbEuAsS3

High-Entropy Materials HEA

MP-ID: mp-646129 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

RbEuAsS3

MP-ID

mp-646129

Elements

Sites

Density

4.0000

g/cm³

Volume

678.41

Å³

Cell a

8.3619

Cell b

8.8398

Cell c

9.5171

α Angle

74.66

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
9.64	9.1780	100.0	(0,0,1)
14.33	6.1812	6.0	(1,0,1)
16.14	5.4906	17.7	(1,1,1)
19.18	4.6276	3.3	(1,1,-1)
19.34	4.5890	5.0	(0,0,2)
20.52	4.3279	19.9	(0,2,1)
20.84	4.2624	1.9	(0,2,0)
22.10	4.0230	33.3	(1,0,2)
22.14	4.0154	50.5	(1,1,2)
23.14	3.8436	3.9	(1,2,1)
23.38	3.8048	40.6	(2,0,1)
23.43	3.7975	4.0	(1,2,0)
23.70	3.7538	3.6	(2,1,0)
24.46	3.6400	11.5	(0,2,2)
24.55	3.6256	7.2	(2,1,1)
25.26	3.5259	54.0	(0,2,-1)
26.60	3.3506	2.6	(1,1,-2)
26.68	3.3407	4.6	(2,1,-1)
27.45	3.2489	39.3	(1,2,-1)
28.89	3.0906	17.0	(2,0,2)
29.19	3.0593	7.4	(0,0,3)
29.71	3.0070	35.2	(2,2,1)
29.94	2.9848	92.4	(2,2,0)
30.26	2.9538	30.4	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.38166

eV/atom

Energy/atom

-6.10682

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8553

eV/atom

Volume/atom

28.27

Å³

c/a Ratio

1.1382

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041280

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7157

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaadodpo aaadusre aaaedhfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646129

Reference Citation

The crystal structure and related material properties of RbEuAsS3 were obtained from the Materials Project database (MP-ID: mp-646129, 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_RbEuAsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36189800
_cell_length_b   8.83975100
_cell_length_c   9.51714255
_cell_angle_alpha   74.65843027
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbEuAsS3
_chemical_formula_sum   'Rb4 Eu4 As4 S12'
_cell_volume   678.41155249
_cell_formula_units_Z   4
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  0.06766300  0.72915500  0.91164200  1.0
  Rb  Rb1  1  0.56766300  0.77084500  0.08835800  1.0
  Rb  Rb2  1  0.43233700  0.22915500  0.91164200  1.0
  Rb  Rb3  1  0.93233700  0.27084500  0.08835800  1.0
  Eu  Eu4  1  0.28351500  0.02846800  0.43787100  1.0
  Eu  Eu5  1  0.21648500  0.52846800  0.43787100  1.0
  Eu  Eu6  1  0.78351500  0.47153200  0.56212900  1.0
  Eu  Eu7  1  0.71648500  0.97153200  0.56212900  1.0
  As  As8  1  0.95228700  0.85153000  0.27339000  1.0
  As  As9  1  0.04771300  0.14847000  0.72661000  1.0
  As  As10  1  0.54771300  0.35153000  0.27339000  1.0
  As  As11  1  0.45228700  0.64847000  0.72661000  1.0
  S  S12  1  0.51023900  0.71902500  0.47997200  1.0
  S  S13  1  0.58632900  0.10244500  0.25565700  1.0
  S  S14  1  0.48976100  0.28097500  0.52002800  1.0
  S  S15  1  0.80253800  0.07532900  0.82202400  1.0
  S  S16  1  0.69746200  0.57532900  0.82202400  1.0
  S  S17  1  0.01023900  0.78097500  0.52002800  1.0
  S  S18  1  0.30253800  0.42467100  0.17797600  1.0
  S  S19  1  0.98976100  0.21902500  0.47997200  1.0
  S  S20  1  0.08632900  0.39755500  0.74434300  1.0
  S  S21  1  0.19746200  0.92467100  0.17797600  1.0
  S  S22  1  0.41367100  0.89755500  0.74434300  1.0
  S  S23  1  0.91367100  0.60244500  0.25565700  1.0

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