Li2Cu2F5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-762259 · Space group: P2_1/c (#14)
Basic Information
Formula
Li2Cu2F5
MP-ID
mp-762259
Elements
3
Sites
36
Density
3.7130
g/cm³
Volume
422.12
ų
Cell a
3.0156
Å
Cell b
9.9583
Å
Cell c
14.0772
Å
α Angle
86.87
°
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 |
|---|---|---|---|
| 8.89 | 9.9435 | 4.1 | (0,1,0) |
| 15.03 | 5.8929 | 2.8 | (0,1,2) |
| 15.83 | 5.5969 | 100.0 | (0,1,-2) |
| 22.46 | 3.9582 | 2.3 | (0,2,-2) |
| 26.44 | 3.3716 | 4.5 | (0,1,4) |
| 27.38 | 3.2578 | 6.3 | (0,1,-4) |
| 29.15 | 3.0631 | 29.5 | (0,3,2) |
| 30.34 | 2.9465 | 36.4 | (0,2,4) |
| 31.98 | 2.7985 | 9.0 | (0,2,-4) |
| 32.30 | 2.7713 | 4.6 | (1,0,2) |
| 33.38 | 2.6845 | 79.8 | (1,1,2) |
| 33.76 | 2.6548 | 1.3 | (1,1,-2) |
| 34.79 | 2.5784 | 60.1 | (1,2,0) |
| 35.21 | 2.5489 | 2.0 | (1,2,1) |
| 36.13 | 2.4859 | 10.0 | (0,4,0) |
| 36.30 | 2.4747 | 6.4 | (1,1,3) |
| 36.79 | 2.4431 | 3.4 | (1,2,2) |
| 37.72 | 2.3849 | 6.0 | (0,4,2) |
| 38.34 | 2.3480 | 2.4 | (0,3,-4) |
| 39.02 | 2.3086 | 11.6 | (0,1,6) |
| 39.37 | 2.2885 | 11.8 | (1,0,4) |
| 40.44 | 2.2306 | 6.6 | (1,3,0) |
| 41.71 | 2.1653 | 2.1 | (0,2,6) |
| 42.05 | 2.1490 | 3.9 | (1,3,2) |
Energy Properties
Formation Energy/atom
-2.26662
eV/atom
Energy/atom
-4.66541
eV/atom
Energy above Hull
0.0452
eV/atom
Uncorrected Energy
-4.4087
eV/atom
Volume/atom
11.73
ų
c/a Ratio
4.6681
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9999
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.009480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
3.0177
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.479%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2989
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.185
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.513
Family
F-rich Multi-Component
Matrix Element
F · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-762259
Reference Citation
The crystal structure and related material properties of Li2Cu2F5 were obtained from the Materials Project database (MP-ID: mp-762259, 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_Li2Cu2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01562800
_cell_length_b 9.95832600
_cell_length_c 14.07718994
_cell_angle_alpha 86.86889385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2F5
_chemical_formula_sum 'Li8 Cu8 F20'
_cell_volume 422.11546339
_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 0.69269700 0.89174300 0.70724500 1.0
Li Li1 1 0.80730300 0.89174300 0.20724500 1.0
Li Li2 1 0.18108000 0.68653400 0.59604700 1.0
Li Li3 1 0.31892000 0.68653400 0.09604700 1.0
Li Li4 1 0.68108000 0.31346600 0.90395300 1.0
Li Li5 1 0.81892000 0.31346600 0.40395300 1.0
Li Li6 1 0.19269700 0.10825700 0.79275500 1.0
Li Li7 1 0.30730300 0.10825700 0.29275500 1.0
Cu Cu8 1 0.76370000 0.88837400 0.95353200 1.0
Cu Cu9 1 0.73630000 0.88837400 0.45353200 1.0
Cu Cu10 1 0.20317200 0.61345000 0.82437400 1.0
Cu Cu11 1 0.29682800 0.61345000 0.32437400 1.0
Cu Cu12 1 0.70317200 0.38655000 0.67562600 1.0
Cu Cu13 1 0.79682800 0.38655000 0.17562600 1.0
Cu Cu14 1 0.26370000 0.11162600 0.54646800 1.0
Cu Cu15 1 0.23630000 0.11162600 0.04646800 1.0
F F16 1 0.70627200 0.97188000 0.83262800 1.0
F F17 1 0.79372800 0.97188000 0.33262800 1.0
F F18 1 0.67538800 0.82468700 0.57892900 1.0
F F19 1 0.18634200 0.75962100 0.73632300 1.0
F F20 1 0.82461200 0.82468700 0.07892900 1.0
F F21 1 0.34823000 0.72138800 0.93728900 1.0
F F22 1 0.31365800 0.75962100 0.23632300 1.0
F F23 1 0.15177000 0.72138800 0.43728900 1.0
F F24 1 0.68195700 0.56154600 0.62621000 1.0
F F25 1 0.81804300 0.56154600 0.12621000 1.0
F F26 1 0.18195700 0.43845400 0.87379000 1.0
F F27 1 0.31804300 0.43845400 0.37379000 1.0
F F28 1 0.84823000 0.27861200 0.56271100 1.0
F F29 1 0.68634200 0.24037900 0.76367700 1.0
F F30 1 0.65177000 0.27861200 0.06271100 1.0
F F31 1 0.17538800 0.17531300 0.92107100 1.0
F F32 1 0.81365800 0.24037900 0.26367700 1.0
F F33 1 0.32461200 0.17531300 0.42107100 1.0
F F34 1 0.20627200 0.02812000 0.66737200 1.0
F F35 1 0.29372800 0.02812000 0.16737200 1.0
