Li2Cu2F7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867561 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li2Cu2F7

MP-ID

mp-867561

Elements

Sites

Density

3.4248

g/cm³

Volume

265.66

Å³

Cell a

13.0691

Cell b

13.0691

Cell c

5.2455

α Angle

90.00

β Angle

90.00

γ Angle

162.75

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
6.84	12.9213	27.9	(1,-1,0)
13.71	6.4607	5.5	(2,-2,0)
18.25	4.8603	9.4	(1,-1,1)
20.62	4.3071	1.8	(3,-3,0)
21.83	4.0723	100.0	(2,-2,1)
22.95	3.8752	81.0	(1,0,0)
24.96	3.5676	8.1	(2,-1,0)
26.78	3.3287	37.1	(3,-3,1)
27.61	3.2303	6.3	(4,-4,0)
28.58	3.1231	3.2	(3,-2,0)
28.64	3.1169	5.7	(1,0,1)
30.30	2.9500	10.1	(2,-1,1)
32.55	2.7506	5.0	(4,-4,1)
33.39	2.6835	26.2	(3,-2,1)
34.19	2.6228	10.1	(0,0,2)
34.71	2.5843	9.2	(5,-5,0)
34.91	2.5703	4.0	(1,-1,2)
36.99	2.4301	4.8	(2,-2,2)
38.85	2.3182	4.7	(5,-5,1)
38.88	2.3163	1.7	(5,-4,0)
40.26	2.2401	5.7	(3,-3,2)
41.58	2.1721	2.3	(1,0,2)
42.67	2.1189	4.5	(5,-4,1)
44.50	2.0361	6.1	(4,-4,2)

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Energy Properties

Formation Energy/atom

-2.20846

eV/atom

Energy/atom

-4.51922

eV/atom

Energy above Hull

0.0891

eV/atom

Uncorrected Energy

-4.2252

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

0.4014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.542

Family

F-rich Multi-Component

Matrix Element

F · 0.636

Related Tasks

Related computation task IDs (2)

aaabzduz aaacyhht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867561

Reference Citation

The crystal structure and related material properties of Li2Cu2F7 were obtained from the Materials Project database (MP-ID: mp-867561, 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   13.06911235
_cell_length_b   13.06911235
_cell_length_c   5.24549700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   162.75138682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu2F7
_chemical_formula_sum   'Li4 Cu4 F14'
_cell_volume   265.66268676
_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  0.57187400  0.42812600  0.54917400  1.0
  Li  Li1  1  0.72793400  0.27206600  0.02407700  1.0
  Li  Li2  1  0.27206600  0.72793400  0.52407700  1.0
  Li  Li3  1  0.42812600  0.57187400  0.04917400  1.0
  Cu  Cu4  1  0.94734700  0.05265300  0.47636600  1.0
  Cu  Cu5  1  0.84031900  0.15968100  0.95825000  1.0
  Cu  Cu6  1  0.15968100  0.84031900  0.45825000  1.0
  Cu  Cu7  1  0.05265300  0.94734700  0.97636600  1.0
  F  F8  1  0.98362800  0.01637200  0.80280900  1.0
  F  F9  1  0.90809300  0.09190700  0.15074000  1.0
  F  F10  1  0.88348300  0.11651700  0.66002800  1.0
  F  F11  1  0.79511800  0.20488200  0.24187000  1.0
  F  F12  1  0.64752800  0.35247200  0.46756000  1.0
  F  F13  1  0.55000300  0.44999700  0.93200700  1.0
  F  F14  1  0.77968100  0.22031900  0.74721100  1.0
  F  F15  1  0.22031900  0.77968100  0.24721100  1.0
  F  F16  1  0.44999700  0.55000300  0.43200700  1.0
  F  F17  1  0.35247200  0.64752800  0.96756000  1.0
  F  F18  1  0.20488200  0.79511800  0.74187000  1.0
  F  F19  1  0.09190700  0.90809300  0.65074000  1.0
  F  F20  1  0.11651700  0.88348300  0.16002800  1.0
  F  F21  1  0.01637200  0.98362800  0.30280900  1.0

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