Li2Cu2F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-762266 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li2Cu2F7

MP-ID

mp-762266

Elements

Sites

Density

3.2032

g/cm³

Volume

142.02

Å³

Cell a

6.8481

Cell b

6.8481

Cell c

8.3732

α Angle

55.58

β Angle

55.58

γ Angle

26.37

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.99	6.8179	6.4	(0,0,1)
13.74	6.4451	46.9	(1,1,1)
16.33	5.4291	100.0	(1,1,0)
21.26	4.1795	49.9	(1,1,2)
26.14	3.4090	17.8	(0,0,2)
26.26	3.3941	1.7	(1,1,-1)
27.42	3.2532	12.9	(2,2,1)
27.68	3.2225	4.2	(2,2,2)
29.76	3.0024	1.3	(1,0,0)
30.55	2.9265	23.7	(1,0,1)
32.71	2.7375	17.4	(1,1,3)
33.00	2.7145	5.8	(2,2,0)
33.67	2.6619	1.9	(2,2,3)
34.52	2.5982	16.5	(1,0,-1)
35.13	2.5544	12.1	(2,1,1)
36.57	2.4572	14.0	(1,0,2)
37.15	2.4201	6.1	(2,1,2)
38.05	2.3650	12.6	(2,1,0)
38.48	2.3395	1.2	(1,1,-2)
39.66	2.2726	1.6	(0,0,3)
40.67	2.2184	2.9	(3,3,2)
42.06	2.1484	1.3	(3,3,3)
42.39	2.1322	1.6	(2,2,-1)
43.30	2.0898	1.5	(2,2,4)

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Energy Properties

Formation Energy/atom

-2.23113

eV/atom

Energy/atom

-4.54189

eV/atom

Energy above Hull

0.0664

eV/atom

Uncorrected Energy

-4.2479

eV/atom

Volume/atom

12.91

Å³

c/a Ratio

1.2227

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021120

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.557

Family

F-rich Multi-Component

Matrix Element

F · 0.636

Related Tasks

Related computation task IDs (2)

aaabxzch aaaecwws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762266

Reference Citation

The crystal structure and related material properties of Li2Cu2F7 were obtained from the Materials Project database (MP-ID: mp-762266, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2Cu2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84808243
_cell_length_b   6.84808243
_cell_length_c   8.37319337
_cell_angle_alpha   55.58351439
_cell_angle_beta   55.58351439
_cell_angle_gamma   26.37108150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu2F7
_chemical_formula_sum   'Li2 Cu2 F7'
_cell_volume   142.02048774
_cell_formula_units_Z   1
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  0.29751100  0.29751100  0.66155200  1.0
  Li  Li1  1  0.75987400  0.75987400  0.10609700  1.0
  Cu  Cu2  1  0.97065600  0.97065600  0.30128000  1.0
  Cu  Cu3  1  0.52283600  0.52283600  0.85834800  1.0
  F  F4  1  0.68794700  0.68794700  0.76940600  1.0
  F  F5  1  0.35795900  0.35795900  0.37362300  1.0
  F  F6  1  0.99328400  0.99328400  0.04871200  1.0
  F  F7  1  0.91808100  0.91808100  0.56275800  1.0
  F  F8  1  0.34491800  0.34491800  0.98469400  1.0
  F  F9  1  0.59125200  0.59125200  0.22201100  1.0
  F  F10  1  0.05168700  0.05168700  0.69986800  1.0

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