CsReF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9632 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CsReF6

MP-ID

mp-9632

Elements

Sites

Density

5.1466

g/cm³

Volume

139.74

Å³

Cell a

5.2285

Cell b

5.2285

Cell c

5.2285

α Angle

96.71

β Angle

96.71

γ Angle

96.71

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.23	5.1470	24.9	(1,0,0)
22.76	3.9072	100.0	(1,-1,0)
22.76	3.9071	50.0	(1,0,-1)
26.05	3.4203	36.5	(1,1,0)
26.05	3.4203	73.0	(1,0,1)
28.69	3.1121	4.0	(1,1,-1)
34.86	2.5735	27.9	(2,0,0)
34.86	2.5735	14.0	(0,0,2)
36.93	2.4343	2.6	(2,0,-1)
39.97	2.2558	28.5	(2,-1,-1)
41.24	2.1889	1.1	(2,1,0)
41.24	2.1889	1.7	(1,0,2)
42.04	2.1492	54.0	(2,1,-1)
42.04	2.1492	27.0	(1,-1,-2)
46.48	1.9536	19.2	(2,0,-2)
47.82	1.9020	5.0	(2,1,1)
47.82	1.9020	9.9	(1,2,1)
49.93	1.8264	2.0	(2,1,-2)
53.40	1.7157	1.6	(2,2,-1)
53.59	1.7101	10.9	(2,2,0)
53.59	1.7101	5.5	(0,2,2)
54.06	1.6964	6.8	(3,-1,0)
54.06	1.6964	19.0	(3,0,-1)
58.78	1.5709	1.7	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.72052

eV/atom

Energy/atom

-5.82596

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5883

eV/atom

Volume/atom

17.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

81.810%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1742

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

F-rich Multi-Component

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (5)

aaadmsrb aaadsmpg aaaeunsz aaafdgnb aaafzywp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9632

Reference Citation

The crystal structure and related material properties of CsReF6 were obtained from the Materials Project database (MP-ID: mp-9632, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CsReF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22849386
_cell_length_b   5.22849386
_cell_length_c   5.22849327
_cell_angle_alpha   96.71049951
_cell_angle_beta   96.71048871
_cell_angle_gamma   96.71048840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsReF6
_chemical_formula_sum   'Cs1 Re1 F6'
_cell_volume   139.74090630
_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  0.50000000  0.50000000  0.50000000  1.0
  Re  Re1  1  -0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.18440041  0.92091423  0.31145032  1.0
  F  F3  1  0.92091423  0.31145032  0.18440041  1.0
  F  F4  1  0.68854968  0.81559959  0.07908577  1.0
  F  F5  1  0.07908577  0.68854968  0.81559959  1.0
  F  F6  1  0.81559959  0.07908577  0.68854968  1.0
  F  F7  1  0.31145032  0.18440041  0.92091423  1.0

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