Rb2SCl6F

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989388 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb2SCl6F

MP-ID

mp-989388

Elements

Sites

Density

2.8539

g/cm³

Volume

252.94

Å³

Cell a

7.0987

Cell b

7.0987

Cell c

7.0987

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
15.29	5.7961	10.4	(1,1,1)
17.67	5.0195	3.4	(1,1,0)
25.09	3.5494	59.1	(2,1,1)
30.85	2.8980	100.0	(2,2,2)
35.78	2.5098	84.5	(2,2,0)
39.11	2.3031	1.3	(3,2,2)
40.17	2.2448	4.5	(3,2,1)
44.20	2.0492	22.7	(3,3,2)
47.03	1.9320	5.2	(3,3,3)
51.49	1.7747	51.4	(4,2,2)
54.04	1.6969	1.5	(4,3,2)
54.87	1.6732	3.0	(4,3,3)
58.11	1.5873	13.6	(4,3,1)
61.25	1.5135	32.9	(4,4,2)
64.29	1.4490	16.1	(4,4,4)
66.52	1.4058	3.0	(5,3,3)
70.15	1.3415	13.9	(5,4,3)
72.29	1.3070	2.2	(5,4,4)
75.81	1.2549	7.2	(4,4,0)
77.89	1.2265	1.2	(5,5,3)
78.58	1.2174	2.3	(5,5,4)
81.32	1.1831	5.8	(6,3,3)
84.05	1.1516	12.3	(6,4,4)
86.76	1.1224	20.0	(6,4,2)

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Energy Properties

Formation Energy/atom

-0.93856

eV/atom

Energy/atom

-2.84899

eV/atom

Energy above Hull

0.4716

eV/atom

Uncorrected Energy

-2.8028

eV/atom

Volume/atom

25.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3194

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001260

μB/Å³

Elastic Properties

K_VRH

18.336

GPa

G_VRH

15.863

GPa

Young's Modulus E

36.937

GPa

Poisson Ratio ν

0.164

Pugh Ratio K/G

1.156

Vickers Hardness Est.

5.504

GPa

Ductility

Ductile

Anisotropy

-4.806

Lame λ

7.761

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

47.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9994

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

-4.8060

Homogeneous Poisson ν

0.1640

Debye Temperature

627.0

Sound Velocity

2,593.1

m/s

Homogeneity

0.1640

Related Tasks

Related computation task IDs (4)

aaacehrr aaadvgqm aaadwzhv aaaeplzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989388

Reference Citation

The crystal structure and related material properties of Rb2SCl6F were obtained from the Materials Project database (MP-ID: mp-989388, 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_Rb2SCl6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09869872
_cell_length_b   7.09869872
_cell_length_c   7.09869872
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2SCl6F
_chemical_formula_sum   'Rb2 S1 Cl6 F1'
_cell_volume   252.94216692
_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
  Cl  Cl3  1  0.22958800  0.77041200  0.77041200  1.0
  Cl  Cl4  1  0.22958800  0.77041200  0.22958800  1.0
  Cl  Cl5  1  0.77041200  0.22958800  0.77041200  1.0
  Cl  Cl6  1  0.77041200  0.77041200  0.22958800  1.0
  Cl  Cl7  1  0.22958800  0.22958800  0.77041200  1.0
  Cl  Cl8  1  0.77041200  0.22958800  0.22958800  1.0
  F  F9  1  0.50000000  0.50000000  0.50000000  1.0

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