LiCu2F6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-863372 · Space group: P2_1/c (#14)
Basic Information
Formula
LiCu2F6
MP-ID
mp-863372
Elements
3
Sites
36
Density
4.1822
g/cm³
Volume
393.91
ų
Cell a
4.5868
Å
Cell b
5.6207
Å
Cell c
15.5001
Å
α Angle
80.32
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.58 | 7.6396 | 29.8 | (0,0,2) |
| 16.00 | 5.5406 | 30.5 | (0,1,0) |
| 18.13 | 4.8935 | 1.6 | (0,1,2) |
| 20.21 | 4.3931 | 55.9 | (1,0,1) |
| 21.34 | 4.1646 | 36.2 | (0,1,-2) |
| 23.29 | 3.8198 | 7.9 | (0,0,4) |
| 25.26 | 3.5264 | 100.0 | (1,1,1) |
| 26.01 | 3.4257 | 17.6 | (0,1,4) |
| 29.18 | 3.0609 | 93.9 | (1,1,3) |
| 32.32 | 2.7703 | 6.2 | (0,2,0) |
| 32.35 | 2.7673 | 62.6 | (1,1,-3) |
| 32.47 | 2.7572 | 1.1 | (0,2,2) |
| 35.24 | 2.5465 | 14.2 | (0,0,6) |
| 35.29 | 2.5431 | 15.0 | (1,0,5) |
| 36.26 | 2.4774 | 4.0 | (0,1,6) |
| 36.31 | 2.4744 | 11.8 | (0,2,-2) |
| 36.73 | 2.4467 | 11.3 | (0,2,4) |
| 37.54 | 2.3962 | 3.0 | (1,2,1) |
| 39.28 | 2.2938 | 4.8 | (1,2,-1) |
| 39.28 | 2.2934 | 1.4 | (2,0,0) |
| 39.54 | 2.2790 | 8.4 | (1,2,3) |
| 40.52 | 2.2264 | 25.8 | (1,0,6) |
| 41.07 | 2.1976 | 16.1 | (1,1,-5) |
| 41.09 | 2.1966 | 2.2 | (2,0,2) |
Energy Properties
Formation Energy/atom
-2.08380
eV/atom
Energy/atom
-4.48322
eV/atom
Energy above Hull
0.0211
eV/atom
Uncorrected Energy
-4.1752
eV/atom
Volume/atom
10.94
ų
c/a Ratio
3.3793
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0022
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.030470
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
4.6184
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.200%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1526
smaller = more stable mixing
VEC
5.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.593
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
A
Score
0.618
Family
F-rich Multi-Component
Matrix Element
F · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-863372
Reference Citation
The crystal structure and related material properties of LiCu2F6 were obtained from the Materials Project database (MP-ID: mp-863372, 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_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58680000
_cell_length_b 5.62066400
_cell_length_c 15.50012399
_cell_angle_alpha 80.31525978
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F6
_chemical_formula_sum 'Li4 Cu8 F24'
_cell_volume 393.91148249
_cell_formula_units_Z 4
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
Li Li0 1 0.50711000 0.12098800 0.07593700 1.0
Li Li1 1 0.99289000 0.12098800 0.57593700 1.0
Li Li2 1 0.00711000 0.87901200 0.42406300 1.0
Li Li3 1 0.49289000 0.87901200 0.92406300 1.0
Cu Cu4 1 0.01480900 0.24158800 0.25205700 1.0
Cu Cu5 1 0.50483300 0.38292600 0.41776200 1.0
Cu Cu6 1 0.48519100 0.24158800 0.75205700 1.0
Cu Cu7 1 0.00483300 0.61707400 0.08223800 1.0
Cu Cu8 1 0.99516700 0.38292600 0.91776200 1.0
Cu Cu9 1 0.51480900 0.75841200 0.24794300 1.0
Cu Cu10 1 0.49516700 0.61707400 0.58223800 1.0
Cu Cu11 1 0.98519100 0.75841200 0.74794300 1.0
F F12 1 0.28070500 0.03906500 0.19652800 1.0
F F13 1 0.24100900 0.17789700 0.36005400 1.0
F F14 1 0.75469600 0.13385300 0.46873600 1.0
F F15 1 0.21929500 0.03906500 0.69652800 1.0
F F16 1 0.23049200 0.38342800 0.02577600 1.0
F F17 1 0.79100400 0.33406000 0.14285700 1.0
F F18 1 0.25899100 0.17789700 0.86005400 1.0
F F19 1 0.74530400 0.13385300 0.96873600 1.0
F F20 1 0.73808000 0.45728200 0.30430200 1.0
F F21 1 0.26950800 0.38342800 0.52577600 1.0
F F22 1 0.70899600 0.33406000 0.64285700 1.0
F F23 1 0.23808000 0.54271800 0.19569800 1.0
F F24 1 0.76192000 0.45728200 0.80430200 1.0
F F25 1 0.29100400 0.66594000 0.35714300 1.0
F F26 1 0.73049200 0.61657200 0.47422400 1.0
F F27 1 0.26192000 0.54271800 0.69569800 1.0
F F28 1 0.25469600 0.86614700 0.03126400 1.0
F F29 1 0.74100900 0.82210300 0.13994600 1.0
F F30 1 0.20899600 0.66594000 0.85714300 1.0
F F31 1 0.76950800 0.61657200 0.97422400 1.0
F F32 1 0.78070500 0.96093500 0.30347200 1.0
F F33 1 0.24530400 0.86614700 0.53126400 1.0
F F34 1 0.75899100 0.82210300 0.63994600 1.0
F F35 1 0.71929500 0.96093500 0.80347200 1.0
