Cs2SBrCl6

High-Entropy Materials HEA

MP-ID: mp-989517 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2SBrCl6

MP-ID

mp-989517

Elements

Sites

Density

3.1098

g/cm³

Volume

315.31

Å³

Cell a

7.6398

Cell b

7.6398

Cell c

7.6398

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
16.41	5.4022	3.4	(1,1,0)
23.29	3.8199	100.0	(2,1,1)
27.38	3.2576	5.0	(2,2,1)
28.62	3.1189	47.5	(2,2,2)
33.17	2.7011	65.0	(2,2,0)
36.24	2.4787	8.9	(3,1,1)
37.22	2.4159	4.9	(3,2,1)
40.92	2.2054	38.6	(3,3,2)
43.53	2.0793	4.2	(3,3,3)
47.61	1.9100	40.4	(4,2,2)
50.70	1.8007	3.4	(4,3,3)
53.65	1.7083	25.9	(4,3,1)
56.50	1.6288	14.1	(4,4,2)
59.25	1.5595	12.5	(4,4,4)
61.27	1.5129	1.8	(5,2,2)
64.55	1.4438	26.3	(5,4,3)
66.47	1.4066	4.1	(5,4,4)
69.62	1.3505	5.6	(4,4,0)
71.47	1.3200	3.1	(5,5,3)
72.09	1.3102	2.5	(5,5,4)
74.52	1.2733	10.8	(5,5,2)
76.93	1.2393	4.2	(6,2,2)
79.32	1.2080	14.4	(6,4,2)
81.09	1.1859	1.2	(6,5,4)

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Energy Properties

Formation Energy/atom

-1.20000

eV/atom

Energy/atom

-3.06815

eV/atom

Energy above Hull

0.0644

eV/atom

Uncorrected Energy

-2.6998

eV/atom

Volume/atom

31.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1178

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

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

47.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9254

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

Related Tasks

Related computation task IDs (3)

aaaceikg aaadaxah aaaduxfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989517

Reference Citation

The crystal structure and related material properties of Cs2SBrCl6 were obtained from the Materials Project database (MP-ID: mp-989517, 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_Cs2SBrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63980087
_cell_length_b   7.63980087
_cell_length_c   7.63980087
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2SBrCl6
_chemical_formula_sum   'Cs2 S1 Br1 Cl6'
_cell_volume   315.30518929
_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
  Br  Br3  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl4  1  0.21645600  0.78354400  0.78354400  1.0
  Cl  Cl5  1  0.21645600  0.78354400  0.21645600  1.0
  Cl  Cl6  1  0.78354400  0.21645600  0.78354400  1.0
  Cl  Cl7  1  0.78354400  0.78354400  0.21645600  1.0
  Cl  Cl8  1  0.21645600  0.21645600  0.78354400  1.0
  Cl  Cl9  1  0.78354400  0.21645600  0.21645600  1.0

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