Li2Cu3F11
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-760786 · Space group: Pm (#6)
Basic Information
Formula
Li2Cu3F11
MP-ID
mp-760786
Elements
3
Sites
32
Density
3.3297
g/cm³
Volume
412.44
ų
Cell a
9.1335
Å
Cell b
7.2958
Å
Cell c
6.2015
Å
α Angle
90.00
°
β Angle
93.59
°
γ Angle
90.00
°
Space Group
Pm
Point Group
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 |
|---|---|---|---|
| 9.70 | 9.1156 | 17.1 | (1,0,0) |
| 14.31 | 6.1894 | 100.0 | (0,0,1) |
| 16.80 | 5.2763 | 3.8 | (1,0,-1) |
| 17.82 | 4.9778 | 32.0 | (1,0,1) |
| 19.48 | 4.5578 | 8.3 | (2,0,0) |
| 23.50 | 3.7849 | 49.6 | (2,0,-1) |
| 24.40 | 3.6479 | 61.4 | (0,2,0) |
| 24.98 | 3.5651 | 2.0 | (2,0,1) |
| 28.40 | 3.1427 | 13.4 | (0,2,1) |
| 29.40 | 3.0385 | 19.1 | (3,0,0) |
| 29.78 | 3.0006 | 3.3 | (1,2,-1) |
| 30.38 | 2.9424 | 10.0 | (1,2,1) |
| 31.10 | 2.8761 | 18.1 | (1,0,2) |
| 31.41 | 2.8480 | 2.2 | (2,2,0) |
| 33.49 | 2.6757 | 5.7 | (1,1,2) |
| 33.66 | 2.6624 | 5.0 | (3,0,1) |
| 33.98 | 2.6382 | 4.1 | (2,0,-2) |
| 34.14 | 2.6266 | 20.0 | (2,2,-1) |
| 38.31 | 2.3498 | 1.8 | (1,3,0) |
| 38.56 | 2.3347 | 10.1 | (3,2,0) |
| 39.55 | 2.2789 | 7.4 | (4,0,0) |
| 39.83 | 2.2635 | 1.5 | (0,3,1) |
| 39.92 | 2.2586 | 6.9 | (1,2,2) |
| 40.86 | 2.2086 | 3.7 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-2.00542
eV/atom
Energy/atom
-4.32891
eV/atom
Energy above Hull
0.0284
eV/atom
Uncorrected Energy
-4.0113
eV/atom
Volume/atom
12.89
ų
c/a Ratio
0.6790
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0020
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.014550
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.688
Element Family
Metalloid-Nonmetal
Solute Fraction
0.313
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8314
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9123
J/mol·K
Ω Parameter
4.2781
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.160%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1623
smaller = more stable mixing
VEC
5.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.563
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7568
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.626
Family
F-rich Multi-Component
Matrix Element
F · 0.688
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-760786
Reference Citation
The crystal structure and related material properties of Li2Cu3F11 were obtained from the Materials Project database (MP-ID: mp-760786, 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_Li2Cu3F11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13346446
_cell_length_b 7.29583900
_cell_length_c 6.20153931
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.58824830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cu3F11
_chemical_formula_sum 'Li4 Cu6 F22'
_cell_volume 412.43741240
_cell_formula_units_Z 2
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 0.14118400 0.75000000 0.15251600 1.0
Li Li1 1 0.24418900 0.25000000 0.23996500 1.0
Li Li2 1 0.73996700 0.75000000 0.76389400 1.0
Li Li3 1 0.83985900 0.25000000 0.86932700 1.0
Cu Cu4 1 0.11751000 0.50092500 0.68285500 1.0
Cu Cu5 1 0.11751000 0.99907500 0.68285500 1.0
Cu Cu6 1 0.49291600 0.50015600 0.51851200 1.0
Cu Cu7 1 0.49291600 0.99984400 0.51851200 1.0
Cu Cu8 1 0.86882200 0.49856300 0.34184300 1.0
Cu Cu9 1 0.86882200 0.00143700 0.34184300 1.0
F F10 1 0.05676200 0.25000000 0.75812900 1.0
F F11 1 0.14660600 0.95690700 0.97651000 1.0
F F12 1 0.14660600 0.54309300 0.97651000 1.0
F F13 1 0.15436200 0.75000000 0.58991400 1.0
F F14 1 0.08473300 0.05676800 0.37233600 1.0
F F15 1 0.08473300 0.44323200 0.37233600 1.0
F F16 1 0.31856300 0.05579400 0.66693100 1.0
F F17 1 0.31856300 0.44420600 0.66693100 1.0
F F18 1 0.43375100 0.75000000 0.47064400 1.0
F F19 1 0.39355100 0.05786300 0.26476300 1.0
F F20 1 0.39355100 0.44213700 0.26476300 1.0
F F21 1 0.55099200 0.25000000 0.56710600 1.0
F F22 1 0.59230800 0.55765400 0.77050500 1.0
F F23 1 0.59230800 0.94234600 0.77050500 1.0
F F24 1 0.66842400 0.55892500 0.37268300 1.0
F F25 1 0.66842400 0.94107500 0.37268300 1.0
F F26 1 0.90208900 0.55528800 0.65212500 1.0
F F27 1 0.90208900 0.94471200 0.65212500 1.0
F F28 1 0.82835700 0.25000000 0.43353000 1.0
F F29 1 0.83626600 0.04584800 0.04976900 1.0
F F30 1 0.83626600 0.45415200 0.04976900 1.0
F F31 1 0.92838100 0.75000000 0.26265900 1.0
