Li2Cu3F8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759717 · Space group: P4_332 (#212)

Materials Project API

Basic Information

Formula

Li2Cu3F8

MP-ID

mp-759717

Elements

Sites

Density

3.8128

g/cm³

Volume

621.07

Å³

Cell a

8.5319

Cell b

8.5319

Cell c

8.5319

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_332

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
14.68	6.0330	17.5	(1,1,0)
18.01	4.9259	100.0	(1,1,1)
23.31	3.8156	35.8	(2,1,0)
25.57	3.4831	33.4	(2,1,1)
31.46	2.8440	3.2	(3,0,0)
33.21	2.6980	11.0	(3,1,0)
34.88	2.5725	60.0	(3,1,1)
36.48	2.4630	3.7	(2,2,2)
38.03	2.3663	9.0	(3,2,0)
39.52	2.2803	1.7	(3,2,1)
42.38	2.1330	83.9	(4,0,0)
43.75	2.0693	5.9	(3,2,2)
45.08	2.0110	4.5	(3,3,0)
46.39	1.9574	13.3	(3,3,1)
48.92	1.8618	8.4	(4,2,1)
50.15	1.8190	1.0	(3,3,2)
53.72	1.7064	3.7	(4,3,0)
54.87	1.6732	4.2	(5,1,0)
56.01	1.6420	19.5	(3,3,3)
58.23	1.5843	6.1	(5,2,0)
59.33	1.5577	15.9	(5,2,1)
61.48	1.5082	48.0	(4,4,0)
62.54	1.4852	3.8	(4,4,1)
63.59	1.4632	2.8	(4,3,3)

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Energy Properties

Formation Energy/atom

-2.18310

eV/atom

Energy/atom

-4.60095

eV/atom

Energy above Hull

0.0442

eV/atom

Uncorrected Energy

-4.3167

eV/atom

Volume/atom

11.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

3.7563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2233

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.559

Family

F-rich Multi-Component

Matrix Element

F · 0.615

Related Tasks

Related computation task IDs (2)

aaabwqmh aaaedoxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759717

Reference Citation

The crystal structure and related material properties of Li2Cu3F8 were obtained from the Materials Project database (MP-ID: mp-759717, 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_Li2Cu3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53190300
_cell_length_b   8.53190300
_cell_length_c   8.53190300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu3F8
_chemical_formula_sum   'Li8 Cu12 F32'
_cell_volume   621.06596166
_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  0.00710100  0.49289900  0.50710100  1.0
  Li  Li1  1  0.24289900  0.74289900  0.75710100  1.0
  Li  Li2  1  0.25710100  0.25710100  0.25710100  1.0
  Li  Li3  1  0.49289900  0.50710100  0.00710100  1.0
  Li  Li4  1  0.50710100  0.00710100  0.49289900  1.0
  Li  Li5  1  0.74289900  0.75710100  0.24289900  1.0
  Li  Li6  1  0.75710100  0.24289900  0.74289900  1.0
  Li  Li7  1  0.99289900  0.99289900  0.99289900  1.0
  Cu  Cu8  1  0.10959100  0.62500000  0.14040900  1.0
  Cu  Cu9  1  0.12500000  0.35959100  0.89040900  1.0
  Cu  Cu10  1  0.14040900  0.10959100  0.62500000  1.0
  Cu  Cu11  1  0.35959100  0.89040900  0.12500000  1.0
  Cu  Cu12  1  0.37500000  0.64040900  0.39040900  1.0
  Cu  Cu13  1  0.39040900  0.37500000  0.64040900  1.0
  Cu  Cu14  1  0.60959100  0.87500000  0.85959100  1.0
  Cu  Cu15  1  0.62500000  0.14040900  0.10959100  1.0
  Cu  Cu16  1  0.64040900  0.39040900  0.37500000  1.0
  Cu  Cu17  1  0.85959100  0.60959100  0.87500000  1.0
  Cu  Cu18  1  0.87500000  0.85959100  0.60959100  1.0
  Cu  Cu19  1  0.89040900  0.12500000  0.35959100  1.0
  F  F20  1  0.10553800  0.87376900  0.63145600  1.0
  F  F21  1  0.11198800  0.61198800  0.88801200  1.0
  F  F22  1  0.11854400  0.12376900  0.85553800  1.0
  F  F23  1  0.12623100  0.13145600  0.39446200  1.0
  F  F24  1  0.12376900  0.85553800  0.11854400  1.0
  F  F25  1  0.13145600  0.39446200  0.12623100  1.0
  F  F26  1  0.13801200  0.36198800  0.63801200  1.0
  F  F27  1  0.14446200  0.61854400  0.37623100  1.0
  F  F28  1  0.35553800  0.38145600  0.87623100  1.0
  F  F29  1  0.36198800  0.63801200  0.13801200  1.0
  F  F30  1  0.36854400  0.60553800  0.62623100  1.0
  F  F31  1  0.37623100  0.14446200  0.61854400  1.0
  F  F32  1  0.37376900  0.86854400  0.89446200  1.0
  F  F33  1  0.38145600  0.87623100  0.35553800  1.0
  F  F34  1  0.38801200  0.38801200  0.38801200  1.0
  F  F35  1  0.39446200  0.12623100  0.13145600  1.0
  F  F36  1  0.60553800  0.62623100  0.36854400  1.0
  F  F37  1  0.61198800  0.88801200  0.11198800  1.0
  F  F38  1  0.61854400  0.37623100  0.14446200  1.0
  F  F39  1  0.62623100  0.36854400  0.60553800  1.0
  F  F40  1  0.62376900  0.64446200  0.88145600  1.0
  F  F41  1  0.63145600  0.10553800  0.87376900  1.0
  F  F42  1  0.63801200  0.13801200  0.36198800  1.0
  F  F43  1  0.64446200  0.88145600  0.62376900  1.0
  F  F44  1  0.85553800  0.11854400  0.12376900  1.0
  F  F45  1  0.86198800  0.86198800  0.86198800  1.0
  F  F46  1  0.86854400  0.89446200  0.37376900  1.0
  F  F47  1  0.87623100  0.35553800  0.38145600  1.0
  F  F48  1  0.87376900  0.63145600  0.10553800  1.0
  F  F49  1  0.88145600  0.62376900  0.64446200  1.0
  F  F50  1  0.88801200  0.11198800  0.61198800  1.0
  F  F51  1  0.89446200  0.37376900  0.86854400  1.0

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