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CsFe2F6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105732 · Space group: Fd-3m (#227)

Basic Information

Formula
CsFe2F6
MP-ID
mp-1105732
Elements
3
Sites
18
Density
4.2014
g/cm³
Volume
283.45
ų
Cell a
7.3545
Å
Cell b
7.3489
Å
Cell c
7.4183
Å
α Angle
59.69
°
β Angle
59.71
°
γ Angle
60.60
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.99 3.7092 35.3 (1,1,2)
23.99 3.7089 35.3 (1,-1,0)
24.21 3.6766 69.9 (1,0,-1)
24.23 3.6739 69.9 (0,1,-1)
28.25 3.1586 99.9 (1,-1,-1)
28.26 3.1583 100.0 (0,1,2)
28.26 3.1574 99.8 (1,2,2)
28.27 3.1569 99.8 (0,2,1)
28.63 3.1176 48.8 (2,1,0)
28.65 3.1163 97.4 (1,1,-1)
28.66 3.1150 48.6 (1,2,0)
29.67 3.0114 25.6 (2,0,0)
29.68 3.0100 51.2 (0,0,2)
29.70 3.0084 25.5 (0,2,0)
34.19 2.6227 11.8 (0,2,2)
34.19 2.6227 11.8 (2,0,2)
34.83 2.5755 10.8 (2,2,0)
37.39 2.4049 4.7 (2,-1,0)
37.40 2.4045 9.5 (1,1,3)
37.41 2.4038 4.7 (1,-2,0)
37.68 2.3871 9.5 (2,0,-1)
37.69 2.3866 4.7 (1,0,-2)
37.69 2.3866 4.7 (3,2,2)
37.71 2.3854 9.5 (0,1,-2)
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Energy Properties

Formation Energy/atom
-2.72609
eV/atom
Energy/atom
-5.98559
eV/atom
Energy above Hull
0.0447
eV/atom
Uncorrected Energy
-5.1763
eV/atom
Volume/atom
15.75
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
18.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.063500
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
74.893%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2105
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.522
Family
F-rich Multi-Component
Matrix Element
F · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105732
Reference Citation

The crystal structure and related material properties of CsFe2F6 were obtained from the Materials Project database (MP-ID: mp-1105732, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CsFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35449734
_cell_length_b   7.34890260
_cell_length_c   7.41830365
_cell_angle_alpha   59.68710908
_cell_angle_beta   59.71259477
_cell_angle_gamma   60.59654879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsFe2F6
_chemical_formula_sum   'Cs2 Fe4 F12'
_cell_volume   283.45322202
_cell_formula_units_Z   2
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  0.37502220  0.37498054  0.37499863  1.0
  Cs  Cs1  1  0.62497780  0.62501946  0.62500137  1.0
  Fe  Fe2  1  0.00000000  -0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  -0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.00000000  -0.00000000  1.0
  Fe  Fe5  1  0.00000000  -0.00000000  -0.00000000  1.0
  F  F6  1  0.92977730  0.31994471  0.32039084  1.0
  F  F7  1  0.32021578  0.92991187  0.92986444  1.0
  F  F8  1  0.32021578  0.92991187  0.32000790  1.0
  F  F9  1  0.92977730  0.31994471  0.92988715  1.0
  F  F10  1  0.31839832  0.31823570  0.93168249  1.0
  F  F11  1  0.93162741  0.93172953  0.31832153  1.0
  F  F12  1  0.07022270  0.68005529  0.67960916  1.0
  F  F13  1  0.67978422  0.07008813  0.07013556  1.0
  F  F14  1  0.67978422  0.07008813  0.67999210  1.0
  F  F15  1  0.07022270  0.68005529  0.07011285  1.0
  F  F16  1  0.68160168  0.68176430  0.06831751  1.0
  F  F17  1  0.06837259  0.06827047  0.68167847  1.0
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