Li2CuF4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-760122 · Space group: R-3 (#148)
Basic Information
Formula
Li2CuF4
MP-ID
mp-760122
Elements
3
Sites
42
Density
2.6375
g/cm³
Volume
579.57
ų
Cell a
8.8628
Å
Cell b
8.8628
Å
Cell c
8.8628
Å
α Angle
107.01
°
β Angle
107.01
°
γ Angle
107.01
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 12.42 | 7.1250 | 13.5 | (1,0,-1) |
| 16.94 | 5.2346 | 3.7 | (1,-1,1) |
| 16.94 | 5.2346 | 1.9 | (1,1,-1) |
| 19.34 | 4.5890 | 34.7 | (1,1,0) |
| 21.06 | 4.2185 | 100.0 | (2,0,-1) |
| 21.60 | 4.1136 | 17.9 | (2,-1,-1) |
| 23.05 | 3.8581 | 3.6 | (2,0,0) |
| 25.00 | 3.5625 | 43.0 | (2,0,-2) |
| 26.27 | 3.3926 | 22.7 | (2,1,-1) |
| 27.58 | 3.2344 | 19.3 | (2,1,-2) |
| 29.87 | 2.9912 | 45.5 | (2,1,0) |
| 31.80 | 2.8141 | 2.9 | (3,0,-1) |
| 33.27 | 2.6930 | 42.2 | (3,-1,-2) |
| 34.26 | 2.6173 | 7.3 | (2,2,-2) |
| 34.88 | 2.5720 | 11.2 | (3,0,0) |
| 36.58 | 2.4568 | 1.0 | (2,-1,-3) |
| 36.58 | 2.4568 | 2.1 | (3,1,-2) |
| 37.09 | 2.4236 | 8.1 | (2,1,1) |
| 37.16 | 2.4192 | 6.0 | (3,1,-1) |
| 37.88 | 2.3750 | 11.3 | (3,0,-3) |
| 39.71 | 2.2699 | 11.0 | (3,1,-3) |
| 40.87 | 2.2082 | 14.1 | (4,-1,-1) |
| 41.34 | 2.1841 | 7.4 | (3,1,0) |
| 42.88 | 2.1093 | 1.5 | (2,0,-4) |
Energy Properties
Formation Energy/atom
-2.49045
eV/atom
Energy/atom
-4.71550
eV/atom
Energy above Hull
0.0939
eV/atom
Uncorrected Energy
-4.4515
eV/atom
Volume/atom
13.80
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
6.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.010350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
2.8731
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.172%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3628
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.980
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.500
Family
F-rich Multi-Component
Matrix Element
F · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-760122
Reference Citation
The crystal structure and related material properties of Li2CuF4 were obtained from the Materials Project database (MP-ID: mp-760122, 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_Li2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86276791
_cell_length_b 8.86276791
_cell_length_c 8.86276848
_cell_angle_alpha 107.01273949
_cell_angle_beta 107.01273949
_cell_angle_gamma 107.01274327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuF4
_chemical_formula_sum 'Li12 Cu6 F24'
_cell_volume 579.56588096
_cell_formula_units_Z 6
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 0.87302500 0.27424800 0.10551500 1.0
Li Li1 1 0.89448500 0.12697500 0.72575200 1.0
Li Li2 1 0.79717100 0.38948500 0.56338100 1.0
Li Li3 1 0.72575200 0.89448500 0.12697500 1.0
Li Li4 1 0.61051500 0.43661900 0.20282900 1.0
Li Li5 1 0.56338100 0.79717100 0.38948500 1.0
Li Li6 1 0.43661900 0.20282900 0.61051500 1.0
Li Li7 1 0.38948500 0.56338100 0.79717100 1.0
Li Li8 1 0.27424800 0.10551500 0.87302500 1.0
Li Li9 1 0.20282900 0.61051500 0.43661900 1.0
Li Li10 1 0.10551500 0.87302500 0.27424800 1.0
Li Li11 1 0.12697500 0.72575200 0.89448500 1.0
Cu Cu12 1 0.93648300 0.77275300 0.53575900 1.0
Cu Cu13 1 0.46424100 0.06351700 0.22724700 1.0
Cu Cu14 1 0.77275300 0.53575900 0.93648300 1.0
Cu Cu15 1 0.22724700 0.46424100 0.06351700 1.0
Cu Cu16 1 0.53575900 0.93648300 0.77275300 1.0
Cu Cu17 1 0.06351700 0.22724700 0.46424100 1.0
F F18 1 0.71085600 0.04133100 0.00770300 1.0
F F19 1 0.91584400 0.24687000 0.58477400 1.0
F F20 1 0.99229700 0.28914400 0.95866900 1.0
F F21 1 0.75313000 0.41522600 0.08415600 1.0
F F22 1 0.95697900 0.62705300 0.66176200 1.0
F F23 1 0.95866900 0.99229700 0.28914400 1.0
F F24 1 0.63301300 0.29965800 0.33254800 1.0
F F25 1 0.70034200 0.66745200 0.36698700 1.0
F F26 1 0.66745200 0.36698700 0.70034200 1.0
F F27 1 0.37294700 0.33823800 0.04302100 1.0
F F28 1 0.58477400 0.91584400 0.24687000 1.0
F F29 1 0.33823800 0.04302100 0.37294700 1.0
F F30 1 0.66176200 0.95697900 0.62705300 1.0
F F31 1 0.41522600 0.08415600 0.75313000 1.0
F F32 1 0.62705300 0.66176200 0.95697900 1.0
F F33 1 0.33254800 0.63301300 0.29965800 1.0
F F34 1 0.29965800 0.33254800 0.63301300 1.0
F F35 1 0.36698700 0.70034200 0.66745200 1.0
F F36 1 0.04133100 0.00770300 0.71085600 1.0
F F37 1 0.04302100 0.37294700 0.33823800 1.0
F F38 1 0.24687000 0.58477400 0.91584400 1.0
F F39 1 0.00770300 0.71085600 0.04133100 1.0
F F40 1 0.08415600 0.75313000 0.41522600 1.0
F F41 1 0.28914400 0.95866900 0.99229700 1.0
