Li2Cu2F7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-760131 · Space group: P2_1 (#4)
Basic Information
Formula
Li2Cu2F7
MP-ID
mp-760131
Elements
3
Sites
44
Density
3.7482
g/cm³
Volume
485.48
ų
Cell a
5.0635
Å
Cell b
7.4905
Å
Cell c
12.9126
Å
α Angle
82.43
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
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 |
|---|---|---|---|
| 6.91 | 12.8001 | 36.6 | (0,0,1) |
| 13.84 | 6.4001 | 7.6 | (0,0,2) |
| 18.85 | 4.7085 | 8.7 | (1,0,1) |
| 20.82 | 4.2667 | 3.7 | (0,0,3) |
| 22.39 | 3.9710 | 100.0 | (1,0,2) |
| 23.97 | 3.7126 | 32.9 | (0,2,0) |
| 24.06 | 3.6984 | 33.1 | (0,2,1) |
| 25.85 | 3.4463 | 4.2 | (0,2,-1) |
| 26.11 | 3.4124 | 3.9 | (0,2,2) |
| 27.33 | 3.2628 | 35.1 | (1,0,3) |
| 27.88 | 3.2000 | 11.0 | (0,0,4) |
| 29.36 | 3.0422 | 1.1 | (0,2,-2) |
| 29.84 | 2.9940 | 3.8 | (1,2,0) |
| 29.92 | 2.9866 | 3.1 | (1,2,1) |
| 31.40 | 2.8490 | 6.4 | (1,2,-1) |
| 31.62 | 2.8298 | 5.7 | (1,2,2) |
| 33.12 | 2.7051 | 4.7 | (1,0,4) |
| 34.39 | 2.6077 | 24.7 | (1,2,-2) |
| 34.73 | 2.5832 | 22.3 | (1,2,3) |
| 35.05 | 2.5600 | 8.4 | (0,0,5) |
| 35.46 | 2.5318 | 5.1 | (2,0,0) |
| 35.56 | 2.5249 | 2.3 | (0,1,5) |
| 36.17 | 2.4836 | 1.7 | (2,0,1) |
| 36.60 | 2.4553 | 2.6 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-2.25048
eV/atom
Energy/atom
-4.56123
eV/atom
Energy above Hull
0.0471
eV/atom
Uncorrected Energy
-4.2672
eV/atom
Volume/atom
11.03
ų
c/a Ratio
2.5501
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.9972
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.024710
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9075
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5452
J/mol·K
Ω Parameter
3.4566
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.060%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2529
smaller = more stable mixing
VEC
5.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.793
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8261
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.570
Family
F-rich Multi-Component
Matrix Element
F · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-760131
Reference Citation
The crystal structure and related material properties of Li2Cu2F7 were obtained from the Materials Project database (MP-ID: mp-760131, 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_Li2Cu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06350100
_cell_length_b 7.49047500
_cell_length_c 12.91262337
_cell_angle_alpha 82.43126712
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu2F7
_chemical_formula_sum 'Li8 Cu8 F28'
_cell_volume 485.48341911
_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 0.26477700 0.85826200 0.55627500 1.0
Li Li1 1 0.77509500 0.77783000 0.90206100 1.0
Li Li2 1 0.24116000 0.70929000 0.13653700 1.0
Li Li3 1 0.79919000 0.60447800 0.42829800 1.0
Li Li4 1 0.29919000 0.39552200 0.57170200 1.0
Li Li5 1 0.74116000 0.29071000 0.86346300 1.0
Li Li6 1 0.27509500 0.22217000 0.09793900 1.0
Li Li7 1 0.76477700 0.14173800 0.44372500 1.0
Cu Cu8 1 0.76234600 0.97527100 0.10640700 1.0
Cu Cu9 1 0.25393700 0.92037100 0.31842600 1.0
Cu Cu10 1 0.77030200 0.58463300 0.68299700 1.0
Cu Cu11 1 0.26552600 0.52728900 0.89119000 1.0
Cu Cu12 1 0.76552600 0.47271100 0.10881000 1.0
Cu Cu13 1 0.27030200 0.41536700 0.31700300 1.0
Cu Cu14 1 0.75393700 0.07962900 0.68157400 1.0
Cu Cu15 1 0.26234600 0.02472900 0.89359300 1.0
F F16 1 0.94524300 0.98229500 0.81327700 1.0
F F17 1 0.52827000 0.94359500 0.41326200 1.0
F F18 1 0.62190600 0.83442400 0.66716500 1.0
F F19 1 0.40283000 0.77267300 0.88068000 1.0
F F20 1 0.07395700 0.92765500 0.02080600 1.0
F F21 1 0.97440500 0.87852500 0.22202700 1.0
F F22 1 0.04077600 0.82105900 0.43054100 1.0
F F23 1 0.92984800 0.61048900 0.82073000 1.0
F F24 1 0.09551200 0.63271700 0.61618200 1.0
F F25 1 0.61931600 0.72210000 0.08601600 1.0
F F26 1 0.38737600 0.67900700 0.29183600 1.0
F F27 1 0.59540500 0.56268000 0.55529800 1.0
F F28 1 0.46891000 0.48157900 0.76701100 1.0
F F29 1 0.57640300 0.43091100 0.97494200 1.0
F F30 1 0.07640300 0.56908900 0.02505800 1.0
F F31 1 0.96891000 0.51842100 0.23298900 1.0
F F32 1 0.09540500 0.43732000 0.44470200 1.0
F F33 1 0.88737600 0.32099300 0.70816400 1.0
F F34 1 0.11931600 0.27790000 0.91398400 1.0
F F35 1 0.59551200 0.36728300 0.38381800 1.0
F F36 1 0.42984800 0.38951100 0.17927000 1.0
F F37 1 0.54077600 0.17894100 0.56945900 1.0
F F38 1 0.47440500 0.12147500 0.77797300 1.0
F F39 1 0.57395700 0.07234500 0.97919400 1.0
F F40 1 0.90283000 0.22732700 0.11932000 1.0
F F41 1 0.12190600 0.16557600 0.33283500 1.0
F F42 1 0.02827000 0.05640500 0.58673800 1.0
F F43 1 0.44524300 0.01770500 0.18672300 1.0
