Cs2SeClF6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989544 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2SeClF6

MP-ID

mp-989544

Elements

Sites

Density

3.5181

g/cm³

Volume

233.27

Å³

Cell a

6.9097

Cell b

6.9097

Cell c

6.9097

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

Yes

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 22)

2θ	d (Å)	I	hkl
15.71	5.6417	12.1	(1,1,1)
18.16	4.8859	7.2	(1,1,0)
25.79	3.4548	100.0	(2,1,1)
30.34	2.9463	1.3	(2,2,1)
31.72	2.8209	17.6	(2,2,2)
36.79	2.4429	33.1	(2,2,0)
41.32	2.1850	7.3	(3,2,1)
45.47	1.9947	35.2	(3,3,2)
48.40	1.8806	3.4	(3,3,3)
53.01	1.7274	19.1	(4,2,2)
55.65	1.6517	1.5	(4,3,2)
56.50	1.6286	4.7	(4,3,3)
59.86	1.5451	22.9	(4,3,1)
63.11	1.4732	4.3	(4,4,2)
66.27	1.4104	5.6	(4,4,4)
68.58	1.3683	1.6	(5,3,3)
72.37	1.3058	22.9	(5,2,1)
78.27	1.2215	2.8	(4,4,0)
81.17	1.1850	2.8	(5,4,1)
84.05	1.1516	10.5	(6,3,3)
86.91	1.1209	1.2	(6,4,4)
89.76	1.0925	7.3	(6,4,2)

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Energy Properties

Formation Energy/atom

-2.19031

eV/atom

Energy/atom

-4.05510

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.7779

eV/atom

Volume/atom

23.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9098

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003900

μB/Å³

Elastic Properties

K_VRH

11.517

GPa

G_VRH

0.447

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.481

Pugh Ratio K/G

25.765

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-13.754

Lame λ

11.219

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

78.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2499

smaller = more stable mixing

VEC

4.100

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

-13.7540

Homogeneous Poisson ν

0.4810

Homogeneity

0.4810

Related Tasks

Related computation task IDs (5)

aaadehwe aaadqdpg aaadveat aaaepmai aaafayiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989544

Reference Citation

The crystal structure and related material properties of Cs2SeClF6 were obtained from the Materials Project database (MP-ID: mp-989544, 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_Cs2SeClF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90968342
_cell_length_b   6.90968342
_cell_length_c   6.90968342
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2SeClF6
_chemical_formula_sum   'Cs2 Se1 Cl1 F6'
_cell_volume   233.27030170
_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
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.50000000  0.50000000  0.50000000  1.0
  F  F4  1  0.19637400  0.80362600  0.80362600  1.0
  F  F5  1  0.19637400  0.80362600  0.19637400  1.0
  F  F6  1  0.80362600  0.19637400  0.80362600  1.0
  F  F7  1  0.80362600  0.80362600  0.19637400  1.0
  F  F8  1  0.19637400  0.19637400  0.80362600  1.0
  F  F9  1  0.80362600  0.19637400  0.19637400  1.0

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