Li2Cu2F5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-761886 · Space group: Pna2_1 (#33)
Basic Information
Formula
Li2Cu2F5
MP-ID
mp-761886
Elements
3
Sites
36
Density
3.9173
g/cm³
Volume
400.11
ų
Cell a
3.0351
Å
Cell b
10.7982
Å
Cell c
12.2082
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.51 | 6.1041 | 100.0 | (0,0,2) |
| 21.98 | 4.0441 | 45.9 | (0,2,2) |
| 30.35 | 2.9454 | 75.5 | (1,0,1) |
| 30.60 | 2.9219 | 1.8 | (1,1,0) |
| 31.48 | 2.8416 | 5.9 | (1,1,1) |
| 33.19 | 2.6996 | 16.4 | (0,4,0) |
| 33.73 | 2.6569 | 34.0 | (0,2,4) |
| 33.88 | 2.6457 | 1.8 | (1,2,0) |
| 34.01 | 2.6359 | 5.1 | (0,4,1) |
| 34.02 | 2.6355 | 1.1 | (1,1,2) |
| 34.69 | 2.5857 | 19.4 | (1,2,1) |
| 36.39 | 2.4689 | 19.0 | (0,4,2) |
| 37.03 | 2.4275 | 15.5 | (1,2,2) |
| 37.91 | 2.3734 | 1.4 | (1,1,3) |
| 38.81 | 2.3203 | 1.3 | (1,3,0) |
| 39.53 | 2.2795 | 4.4 | (1,3,1) |
| 40.55 | 2.2247 | 12.3 | (0,2,5) |
| 40.68 | 2.2181 | 21.7 | (1,2,3) |
| 41.64 | 2.1689 | 2.8 | (1,3,2) |
| 44.53 | 2.0347 | 4.7 | (0,0,6) |
| 44.97 | 2.0157 | 1.9 | (1,3,3) |
| 45.58 | 1.9901 | 40.2 | (1,4,1) |
| 47.47 | 1.9153 | 4.8 | (1,4,2) |
| 47.77 | 1.9040 | 17.3 | (0,2,6) |
Energy Properties
Formation Energy/atom
-2.26473
eV/atom
Energy/atom
-4.66352
eV/atom
Energy above Hull
0.0471
eV/atom
Uncorrected Energy
-4.4069
eV/atom
Volume/atom
11.11
ų
c/a Ratio
4.0223
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.010000
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
0.512
Family
F-rich Multi-Component
Matrix Element
F · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-761886
Reference Citation
The crystal structure and related material properties of Li2Cu2F5 were obtained from the Materials Project database (MP-ID: mp-761886, 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 3.03509200
_cell_length_b 10.79824000
_cell_length_c 12.20815100
_cell_angle_alpha 90.00000000
_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 400.10569046
_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 0.22134700 0.53506600 0.65791600 1.0
Li Li1 1 0.21890500 0.71604900 0.00967300 1.0
Li Li2 1 0.71890500 0.78395100 0.50967300 1.0
Li Li3 1 0.72134700 0.96493400 0.15791600 1.0
Li Li4 1 0.27865300 0.03506600 0.65791600 1.0
Li Li5 1 0.28109500 0.21604900 0.00967300 1.0
Li Li6 1 0.78109500 0.28395100 0.50967300 1.0
Li Li7 1 0.77865300 0.46493400 0.15791600 1.0
Cu Cu8 1 0.29637900 0.50373500 0.39498400 1.0
Cu Cu9 1 0.18571400 0.74423700 0.27298500 1.0
Cu Cu10 1 0.68571400 0.75576300 0.77298500 1.0
Cu Cu11 1 0.79637900 0.99626500 0.89498400 1.0
Cu Cu12 1 0.20362100 0.00373500 0.39498400 1.0
Cu Cu13 1 0.31428600 0.24423700 0.27298500 1.0
Cu Cu14 1 0.81428600 0.25576300 0.77298500 1.0
Cu Cu15 1 0.70362100 0.49626500 0.89498400 1.0
F F16 1 0.28469000 0.56235400 0.23857500 1.0
F F17 1 0.73916400 0.58262200 0.03423900 1.0
F F18 1 0.23493700 0.62560200 0.83404500 1.0
F F19 1 0.71339800 0.66804300 0.63419400 1.0
F F20 1 0.20591100 0.68641800 0.42979900 1.0
F F21 1 0.70591100 0.81358200 0.92979900 1.0
F F22 1 0.21339800 0.83195700 0.13419400 1.0
F F23 1 0.73493700 0.87439800 0.33404500 1.0
F F24 1 0.23916400 0.91737800 0.53423900 1.0
F F25 1 0.78469000 0.93764600 0.73857500 1.0
F F26 1 0.21531000 0.06235400 0.23857500 1.0
F F27 1 0.76083600 0.08262200 0.03423900 1.0
F F28 1 0.26506300 0.12560200 0.83404500 1.0
F F29 1 0.78660200 0.16804300 0.63419400 1.0
F F30 1 0.29408900 0.18641800 0.42979900 1.0
F F31 1 0.79408900 0.31358200 0.92979900 1.0
F F32 1 0.28660200 0.33195700 0.13419400 1.0
F F33 1 0.76506300 0.37439800 0.33404500 1.0
F F34 1 0.26083600 0.41737800 0.53423900 1.0
F F35 1 0.71531000 0.43764600 0.73857500 1.0
