Cs2SCl6F

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989521 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2SCl6F

MP-ID

mp-989521

Elements

Sites

Density

3.1898

g/cm³

Volume

275.70

Å³

Cell a

7.3055

Cell b

7.3055

Cell c

7.3055

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
14.85	5.9649	9.3	(1,1,1)
17.17	5.1658	24.4	(1,1,0)
24.37	3.6527	91.7	(2,1,1)
29.96	2.9825	100.0	(2,2,2)
34.73	2.5829	77.2	(2,2,0)
37.96	2.3702	1.6	(3,1,1)
38.99	2.3102	18.7	(3,2,1)
42.88	2.1089	35.7	(3,3,2)
45.63	1.9883	5.1	(3,3,3)
49.94	1.8264	47.7	(4,2,2)
52.39	1.7463	1.2	(4,3,2)
53.19	1.7219	11.0	(4,3,3)
56.32	1.6336	21.8	(4,3,1)
59.33	1.5575	33.8	(4,4,2)
62.26	1.4912	15.0	(4,4,4)
64.40	1.4467	2.8	(5,3,3)
65.11	1.4327	3.4	(5,3,2)
67.89	1.3806	22.6	(5,4,3)
69.94	1.3451	2.1	(5,4,2)
73.30	1.2914	6.7	(4,4,0)
75.29	1.2622	1.3	(5,5,3)
75.95	1.2529	7.3	(5,5,4)
78.57	1.2176	9.4	(6,3,3)
81.16	1.1851	12.1	(6,2,2)

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Energy Properties

Formation Energy/atom

-0.95108

eV/atom

Energy/atom

-2.84700

eV/atom

Energy above Hull

0.4635

eV/atom

Uncorrected Energy

-2.8008

eV/atom

Volume/atom

27.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8570

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003110

μB/Å³

Elastic Properties

K_VRH

13.044

GPa

G_VRH

10.592

GPa

Young's Modulus E

25.007

GPa

Poisson Ratio ν

0.180

Pugh Ratio K/G

1.231

Vickers Hardness Est.

3.235

GPa

Ductility

Ductile

Anisotropy

-4.820

Lame λ

5.983

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

53.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0108

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

-4.8200

Homogeneous Poisson ν

0.1800

Debye Temperature

503.8

Sound Velocity

2,007.6

m/s

Homogeneity

0.1800

Related Tasks

Related computation task IDs (3)

aaaceilg aaadedou aaadvfxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989521

Reference Citation

The crystal structure and related material properties of Cs2SCl6F were obtained from the Materials Project database (MP-ID: mp-989521, 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_Cs2SCl6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30548220
_cell_length_b   7.30548220
_cell_length_c   7.30548220
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2SCl6F
_chemical_formula_sum   'Cs2 S1 Cl6 F1'
_cell_volume   275.69675986
_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
  Cs  Cs0  1  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  S  S2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.22382400  0.77617600  0.77617600  1.0
  Cl  Cl4  1  0.22382400  0.77617600  0.22382400  1.0
  Cl  Cl5  1  0.77617600  0.22382400  0.77617600  1.0
  Cl  Cl6  1  0.77617600  0.77617600  0.22382400  1.0
  Cl  Cl7  1  0.22382400  0.22382400  0.77617600  1.0
  Cl  Cl8  1  0.77617600  0.22382400  0.22382400  1.0
  F  F9  1  0.50000000  0.50000000  0.50000000  1.0

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