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Li2Cu2F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753388 · Space group: C2/c (#15)

Basic Information

Formula
Li2Cu2F5
MP-ID
mp-753388
Elements
3
Sites
18
Density
3.6725
g/cm³
Volume
213.39
ų
Cell a
5.5638
Å
Cell b
5.5638
Å
Cell c
7.2536
Å
α Angle
77.43
°
β Angle
77.43
°
γ Angle
91.09
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.36 5.4172 32.9 (1,0,0)
22.39 3.9714 76.4 (1,-1,0)
23.07 3.8552 2.7 (1,0,-1)
24.03 3.7037 49.0 (1,1,0)
25.85 3.4472 5.3 (0,0,2)
25.89 3.4413 1.2 (1,-1,1)
27.33 3.2636 100.0 (1,0,2)
29.40 3.0377 8.2 (1,1,2)
32.66 2.7420 11.9 (2,0,1)
33.07 2.7086 35.4 (2,0,0)
33.85 2.6484 18.5 (1,0,-2)
36.43 2.4663 6.7 (2,1,1)
37.04 2.4271 1.6 (2,-1,1)
37.27 2.4128 3.0 (2,0,2)
38.17 2.3579 46.2 (2,1,0)
38.94 2.3131 6.0 (1,0,3)
39.38 2.2881 4.8 (2,1,2)
39.71 2.2699 4.6 (2,-1,-1)
42.47 2.1287 33.9 (2,-1,2)
45.61 1.9891 3.4 (1,-1,3)
45.69 1.9857 13.1 (2,-2,0)
47.15 1.9276 10.9 (2,0,-2)
47.17 1.9267 27.3 (2,-1,-2)
47.66 1.9081 1.4 (2,-2,1)
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Energy Properties

Formation Energy/atom
-2.23348
eV/atom
Energy/atom
-4.63228
eV/atom
Energy above Hull
0.0784
eV/atom
Uncorrected Energy
-4.3756
eV/atom
Volume/atom
11.85
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9996
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.009370
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
0.491
Family
F-rich Multi-Component
Matrix Element
F · 0.556

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753388
Reference Citation

The crystal structure and related material properties of Li2Cu2F5 were obtained from the Materials Project database (MP-ID: mp-753388, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2Cu2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56381500
_cell_length_b   5.56381500
_cell_length_c   7.25360071
_cell_angle_alpha   77.42876073
_cell_angle_beta   77.42876073
_cell_angle_gamma   91.08796602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu2F5
_chemical_formula_sum   'Li4 Cu4 F10'
_cell_volume   213.38584992
_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  0.27519900  0.74632100  0.97934800  1.0
  Li  Li1  1  0.25367900  0.72480100  0.52065200  1.0
  Li  Li2  1  0.74632100  0.27519900  0.47934800  1.0
  Li  Li3  1  0.72480100  0.25367900  0.02065200  1.0
  Cu  Cu4  1  0.79058400  0.79805800  0.87923200  1.0
  Cu  Cu5  1  0.79805800  0.79058400  0.37923200  1.0
  Cu  Cu6  1  0.20194200  0.20941600  0.62076800  1.0
  Cu  Cu7  1  0.20941600  0.20194200  0.12076800  1.0
  F  F8  1  0.50000000  0.00000000  0.00000000  1.0
  F  F9  1  0.71500100  0.92660300  0.62031900  1.0
  F  F10  1  0.16018500  0.83981500  0.75000000  1.0
  F  F11  1  0.50000000  0.50000000  0.00000000  1.0
  F  F12  1  0.92660300  0.71500100  0.12031900  1.0
  F  F13  1  0.00000000  0.50000000  0.50000000  1.0
  F  F14  1  0.50000000  0.50000000  0.50000000  1.0
  F  F15  1  0.07339700  0.28499900  0.87968100  1.0
  F  F16  1  0.83981500  0.16018500  0.25000000  1.0
  F  F17  1  0.28499900  0.07339700  0.37968100  1.0
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