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Cs4KLiFe2F12

High-Entropy Materials HEA

MP-ID: mp-561000 · Space group: R-3m (#166)

Basic Information

Formula
Cs4KLiFe2F12
MP-ID
mp-561000
Elements
5
Sites
20
Density
4.2905
g/cm³
Volume
355.04
ų
Cell a
10.8779
Å
Cell b
10.8779
Å
Cell c
10.8779
Å
α Angle
33.80
°
β Angle
33.80
°
γ Angle
33.80
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
17.18 5.1600 7.0 (1,1,0)
17.31 5.1233 2.3 (2,2,2)
19.90 4.4607 6.2 (2,1,1)
21.73 4.0899 11.4 (2,2,1)
26.01 3.4263 100.0 (3,2,2)
26.09 3.4155 1.9 (3,3,3)
28.22 3.1627 30.2 (1,-1,0)
28.22 3.1627 60.5 (1,0,-1)
28.37 3.1457 6.0 (3,3,2)
32.83 2.7281 1.5 (1,1,-1)
33.23 2.6965 9.9 (2,0,0)
33.43 2.6807 1.4 (4,3,3)
34.77 2.5800 2.6 (2,2,0)
35.03 2.5616 10.9 (4,4,4)
35.89 2.5019 13.1 (3,1,1)
35.89 2.5019 6.6 (1,1,3)
36.08 2.4893 1.7 (4,4,3)
38.75 2.3240 65.1 (3,3,1)
38.81 2.3206 2.7 (4,3,2)
40.44 2.2303 5.8 (4,2,2)
43.82 2.0658 1.5 (2,0,-1)
44.14 2.0519 2.3 (2,-1,1)
44.14 2.0519 1.2 (2,1,-1)
44.20 2.0493 2.1 (5,5,5)
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Energy Properties

Formation Energy/atom
-2.94973
eV/atom
Energy/atom
-5.27909
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6989
eV/atom
Volume/atom
17.75
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.028170
μB/ų

Elastic Properties

Elastic data not available

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
1.1582
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6294
J/mol·K
Ω Parameter
15.0723
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
75.831%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.4487
smaller = more stable mixing
VEC
4.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.200
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7196
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-561000
Reference Citation

The crystal structure and related material properties of Cs4KLiFe2F12 were obtained from the Materials Project database (MP-ID: mp-561000, 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_Cs4KLiFe2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.87786325
_cell_length_b   10.87786325
_cell_length_c   10.87786308
_cell_angle_alpha   33.80485882
_cell_angle_beta   33.80485882
_cell_angle_gamma   33.80486179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs4KLiFe2F12
_chemical_formula_sum   'Cs4 K1 Li1 Fe2 F12'
_cell_volume   355.03602182
_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  0.28519117  0.28519117  0.28519117  1.0
  Cs  Cs1  1  0.71480883  0.71480883  0.71480883  1.0
  Cs  Cs2  1  0.86674315  0.86674315  0.86674315  1.0
  Cs  Cs3  1  0.13325685  0.13325685  0.13325685  1.0
  K  K4  1  0.00000000  -0.00000000  -0.00000000  1.0
  Li  Li5  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe6  1  0.41601464  0.41601464  0.41601464  1.0
  Fe  Fe7  1  0.58398536  0.58398536  0.58398536  1.0
  F  F8  1  0.32640807  0.76438677  0.76438677  1.0
  F  F9  1  0.23561323  0.67359193  0.23561323  1.0
  F  F10  1  0.76438677  0.32640807  0.76438677  1.0
  F  F11  1  0.76438677  0.76438677  0.32640807  1.0
  F  F12  1  0.23561323  0.23561323  0.67359193  1.0
  F  F13  1  0.67359193  0.23561323  0.23561323  1.0
  F  F14  1  0.40446744  0.40446744  0.82069799  1.0
  F  F15  1  0.17930201  0.59553256  0.59553256  1.0
  F  F16  1  0.59553256  0.59553256  0.17930201  1.0
  F  F17  1  0.59553256  0.17930201  0.59553256  1.0
  F  F18  1  0.40446744  0.82069799  0.40446744  1.0
  F  F19  1  0.82069799  0.40446744  0.40446744  1.0
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