Navigation

HEAS Data Platform · Materials Science Database

K3NaFeCl6

High-Entropy Materials HEA

MP-ID: mp-752477 · Space group: R-3m (#166)

Basic Information

Formula
K3NaFeCl6
MP-ID
mp-752477
Elements
4
Sites
11
Density
2.0502
g/cm³
Volume
331.14
ų
Cell a
7.7768
Å
Cell b
7.7768
Å
Cell c
7.7768
Å
α Angle
111.56
°
β Angle
111.56
°
γ Angle
111.56
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
13.77 6.4305 95.2 (1,0,-1)
15.05 5.8872 84.6 (1,0,0)
23.97 3.7127 4.9 (2,-1,-1)
23.97 3.7126 2.5 (1,1,-2)
26.93 3.3109 17.1 (1,1,0)
27.75 3.2153 37.9 (2,0,-2)
30.37 2.9436 13.3 (0,0,2)
30.37 2.9436 26.5 (2,0,0)
31.71 2.8218 100.0 (2,1,-2)
33.48 2.6765 24.1 (2,-1,1)
33.48 2.6765 12.1 (2,1,-1)
34.72 2.5840 83.1 (3,-1,-1)
38.96 2.3117 11.7 (1,1,1)
39.05 2.3066 3.5 (3,-1,0)
39.05 2.3066 1.8 (3,0,-1)
41.51 2.1754 2.4 (2,1,0)
41.60 2.1711 55.5 (2,-2,2)
41.60 2.1711 27.8 (2,2,-2)
42.16 2.1435 17.7 (3,0,-3)
42.63 2.1209 9.5 (3,-2,-2)
44.02 2.0571 2.7 (3,-2,1)
44.02 2.0571 1.3 (3,1,-2)
45.01 2.0142 1.3 (3,1,-3)
46.26 1.9624 27.4 (3,0,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.87730
eV/atom
Energy/atom
-4.08612
eV/atom
Energy above Hull
0.0518
eV/atom
Uncorrected Energy
-3.7512
eV/atom
Volume/atom
30.10
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
4.0004
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.012080
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1210
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3196
J/mol·K
Ω Parameter
38.6222
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.158%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0868
smaller = more stable mixing
VEC
3.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.093
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8086
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752477
Reference Citation

The crystal structure and related material properties of K3NaFeCl6 were obtained from the Materials Project database (MP-ID: mp-752477, 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_K3NaFeCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77682688
_cell_length_b   7.77682688
_cell_length_c   7.77682698
_cell_angle_alpha   111.55878121
_cell_angle_beta   111.55878121
_cell_angle_gamma   111.55878944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3NaFeCl6
_chemical_formula_sum   'K3 Na1 Fe1 Cl6'
_cell_volume   331.14347329
_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  0.00000000  0.50000000  0.50000000  1.0
  K  K1  1  0.50000000  0.00000000  0.50000000  1.0
  K  K2  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na3  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl5  1  0.53165900  0.80549000  0.80549000  1.0
  Cl  Cl6  1  0.19451000  0.46834100  0.19451000  1.0
  Cl  Cl7  1  0.19451000  0.19451000  0.46834100  1.0
  Cl  Cl8  1  0.80549000  0.53165900  0.80549000  1.0
  Cl  Cl9  1  0.80549000  0.80549000  0.53165900  1.0
  Cl  Cl10  1  0.46834100  0.19451000  0.19451000  1.0
Get direct link