Cs2NaLiF6
High-Entropy Materials HEAMP-ID: mp-989559 · Space group: Fm-3m (#225)
Basic Information
Formula
Cs2NaLiF6
MP-ID
mp-989559
Elements
4
Sites
10
Density
3.9491
g/cm³
Volume
172.29
ų
Cell a
6.2458
Å
Cell b
6.2458
Å
Cell c
6.2458
Å
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
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.11 | 4.4165 | 66.2 | (1,1,0) |
| 28.58 | 3.1229 | 100.0 | (2,1,1) |
| 33.65 | 2.6632 | 1.1 | (2,2,1) |
| 35.20 | 2.5498 | 73.4 | (2,2,2) |
| 40.87 | 2.2082 | 48.4 | (2,2,0) |
| 44.72 | 2.0264 | 1.2 | (3,2,2) |
| 45.95 | 1.9751 | 32.4 | (3,2,1) |
| 50.63 | 1.8030 | 40.5 | (3,3,2) |
| 59.17 | 1.5615 | 29.5 | (4,2,2) |
| 63.16 | 1.4722 | 16.8 | (4,3,3) |
| 67.01 | 1.3966 | 19.0 | (4,3,1) |
| 70.75 | 1.3316 | 24.0 | (4,4,2) |
| 74.41 | 1.2749 | 9.3 | (4,4,4) |
| 78.01 | 1.2249 | 7.5 | (5,3,2) |
| 81.56 | 1.1804 | 22.1 | (5,4,3) |
| 88.57 | 1.1041 | 4.4 | (4,4,0) |
Energy Properties
Formation Energy/atom
-2.42756
eV/atom
Energy/atom
-4.08297
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-3.8058
eV/atom
Volume/atom
17.23
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
1.9991
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.011600
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
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
7.6493
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
74.187%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.5233
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.207
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989559
Reference Citation
The crystal structure and related material properties of Cs2NaLiF6 were obtained from the Materials Project database (MP-ID: mp-989559, 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_Cs2NaLiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24581339
_cell_length_b 6.24581339
_cell_length_c 6.24581339
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaLiF6
_chemical_formula_sum 'Cs2 Na1 Li1 F6'
_cell_volume 172.28680402
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.23499100 0.76500900 0.76500900 1.0
F F5 1 0.23499100 0.76500900 0.23499100 1.0
F F6 1 0.76500900 0.23499100 0.76500900 1.0
F F7 1 0.76500900 0.76500900 0.23499100 1.0
F F8 1 0.23499100 0.23499100 0.76500900 1.0
F F9 1 0.76500900 0.23499100 0.23499100 1.0
