Rb2SBrCl6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989518 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb2SBrCl6

MP-ID

mp-989518

Elements

Sites

Density

2.7062

g/cm³

Volume

304.12

Å³

Cell a

7.5484

Cell b

7.5484

Cell c

7.5484

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

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
16.61	5.3375	2.0	(1,1,0)
23.57	3.7742	100.0	(2,1,1)
27.72	3.2186	9.4	(2,2,1)
28.97	3.0816	52.4	(2,2,2)
33.58	2.6688	90.5	(2,2,0)
36.70	2.4490	15.7	(3,2,2)
41.44	2.1790	37.2	(3,3,2)
44.08	2.0544	7.1	(3,3,3)
48.22	1.8871	55.0	(4,2,2)
54.35	1.6879	26.8	(4,3,1)
56.53	1.6279	1.6	(4,4,3)
57.24	1.6093	13.8	(4,4,2)
60.04	1.5408	16.8	(4,4,4)
62.09	1.4948	3.2	(4,4,1)
65.43	1.4265	26.5	(5,4,3)
67.38	1.3898	7.5	(5,4,4)
70.58	1.3344	7.4	(4,4,0)
72.47	1.3042	5.4	(5,5,3)
75.58	1.2581	10.6	(6,3,3)
77.43	1.2326	1.1	(6,4,3)
78.04	1.2245	3.8	(6,4,4)
80.47	1.1935	19.1	(6,4,2)
82.28	1.1717	2.3	(6,5,4)
82.89	1.1647	1.2	(6,5,3)

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Energy Properties

Formation Energy/atom

-1.16345

eV/atom

Energy/atom

-3.04611

eV/atom

Energy above Hull

0.0679

eV/atom

Uncorrected Energy

-2.6777

eV/atom

Volume/atom

30.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0716

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000240

μB/Å³

Elastic Properties

K_VRH

17.996

GPa

G_VRH

-2.248

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.565

Pugh Ratio K/G

-8.005

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-16.464

Lame λ

19.495

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9136

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-16.4640

Homogeneous Poisson ν

0.5650

Homogeneity

0.5650

Related Tasks

Related computation task IDs (3)

aaaceijz aaadcabb aaadundj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989518

Reference Citation

The crystal structure and related material properties of Rb2SBrCl6 were obtained from the Materials Project database (MP-ID: mp-989518, 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_Rb2SBrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54836065
_cell_length_b   7.54836065
_cell_length_c   7.54836065
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2SBrCl6
_chemical_formula_sum   'Rb2 S1 Br1 Cl6'
_cell_volume   304.11856142
_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
  Rb  Rb0  1  0.25000000  0.25000000  0.25000000  1.0
  Rb  Rb1  1  0.75000000  0.75000000  0.75000000  1.0
  S  S2  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br3  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl4  1  0.21893600  0.78106400  0.78106400  1.0
  Cl  Cl5  1  0.21893600  0.78106400  0.21893600  1.0
  Cl  Cl6  1  0.78106400  0.21893600  0.78106400  1.0
  Cl  Cl7  1  0.78106400  0.78106400  0.21893600  1.0
  Cl  Cl8  1  0.21893600  0.21893600  0.78106400  1.0
  Cl  Cl9  1  0.78106400  0.21893600  0.21893600  1.0

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