K2SBrCl6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989587 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

K2SBrCl6

MP-ID

mp-989587

Elements

Sites

Density

2.2552

g/cm³

Volume

296.65

Å³

Cell a

7.4860

Cell b

7.4860

Cell c

7.4860

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
16.75	5.2934	51.0	(1,1,0)
23.77	3.7430	60.6	(2,1,1)
27.95	3.1921	15.5	(2,2,1)
29.22	3.0562	38.0	(2,2,2)
33.87	2.6467	100.0	(2,2,0)
37.01	2.4288	24.8	(3,1,1)
38.01	2.3673	15.5	(3,2,1)
41.80	2.1610	19.1	(3,3,2)
44.47	2.0374	10.9	(3,3,1)
48.65	1.8715	57.8	(4,2,2)
51.81	1.7645	7.6	(4,1,1)
54.84	1.6739	17.0	(4,3,1)
57.05	1.6145	2.6	(4,4,3)
57.77	1.5960	6.9	(4,4,2)
60.60	1.5281	17.0	(4,4,4)
62.67	1.4825	5.1	(5,2,2)
63.35	1.4681	6.1	(5,3,2)
66.04	1.4147	15.2	(5,4,3)
68.02	1.3783	12.1	(5,3,1)
71.26	1.3234	7.3	(4,4,0)
73.17	1.2934	8.6	(5,5,3)
73.81	1.2838	3.6	(5,5,4)
76.32	1.2477	5.6	(5,5,2)
78.19	1.2225	1.9	(5,5,5)

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Energy Properties

Formation Energy/atom

-1.11984

eV/atom

Energy/atom

-3.03267

eV/atom

Energy above Hull

0.1113

eV/atom

Uncorrected Energy

-2.6643

eV/atom

Volume/atom

29.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

17.784

GPa

G_VRH

-4.917

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.652

Pugh Ratio K/G

-3.617

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-46.600

Lame λ

21.062

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

37.603%

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

-46.6000

Homogeneous Poisson ν

0.6520

Homogeneity

0.6520

Related Tasks

Related computation task IDs (3)

aaaceimu aaadbxzl aaaduery

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989587

Reference Citation

The crystal structure and related material properties of K2SBrCl6 were obtained from the Materials Project database (MP-ID: mp-989587, 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_K2SBrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48601787
_cell_length_b   7.48601787
_cell_length_c   7.48601787
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SBrCl6
_chemical_formula_sum   'K2 S1 Br1 Cl6'
_cell_volume   296.64537433
_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
  K  K0  1  0.25000000  0.25000000  0.25000000  1.0
  K  K1  1  0.75000000  0.75000000  0.75000000  1.0
  S  S2  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.27946600  0.72053400  0.72053400  1.0
  Cl  Cl5  1  0.27946600  0.72053400  0.27946600  1.0
  Cl  Cl6  1  0.72053400  0.27946600  0.72053400  1.0
  Cl  Cl7  1  0.72053400  0.72053400  0.27946600  1.0
  Cl  Cl8  1  0.27946600  0.27946600  0.72053400  1.0
  Cl  Cl9  1  0.72053400  0.27946600  0.27946600  1.0

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