LiCu2F6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758265 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

LiCu2F6

MP-ID

mp-758265

Elements

Sites

Density

4.3933

g/cm³

Volume

187.49

Å³

Cell a

4.5968

Cell b

4.5968

Cell c

8.8728

α Angle

90.00

β Angle

90.00

γ Angle

90.02

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
20.01	4.4364	43.1	(0,0,2)
21.77	4.0816	60.3	(1,0,-1)
21.77	4.0816	60.3	(1,0,1)
27.43	3.2511	100.0	(1,-1,0)
27.44	3.2499	99.8	(1,1,0)
34.19	2.6223	9.7	(1,-1,-2)
34.19	2.6223	9.7	(1,-1,2)
34.20	2.6217	19.4	(1,1,2)
36.11	2.4873	41.9	(1,0,-3)
36.11	2.4873	41.9	(1,0,3)
39.20	2.2984	8.8	(2,0,0)
40.67	2.2182	3.6	(0,0,4)
41.27	2.1878	13.5	(1,-1,-3)
41.27	2.1877	13.5	(1,-1,3)
41.27	2.1874	27.0	(1,1,3)
44.04	2.0561	9.7	(2,-1,0)
44.06	2.0555	9.7	(2,1,0)
44.39	2.0408	7.9	(2,0,-2)
44.39	2.0408	7.9	(2,0,2)
45.27	2.0030	7.7	(2,-1,-1)
45.27	2.0030	7.7	(2,-1,1)
45.29	2.0024	7.7	(2,1,-1)
45.29	2.0024	7.7	(2,1,1)
49.76	1.8323	2.5	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-2.10489

eV/atom

Energy/atom

-4.50431

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.8479

eV/atom

Volume/atom

10.42

Å³

c/a Ratio

1.9302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.032000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

4.6184

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.200%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1526

smaller = more stable mixing

VEC

5.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (2)

aaabxyyx aaaekqbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758265

Reference Citation

The crystal structure and related material properties of LiCu2F6 were obtained from the Materials Project database (MP-ID: mp-758265, 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_LiCu2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59683414
_cell_length_b   4.59683414
_cell_length_c   8.87282506
_cell_angle_alpha   89.99989973
_cell_angle_beta   90.00010027
_cell_angle_gamma   90.02098220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2F6
_chemical_formula_sum   'Li2 Cu4 F12'
_cell_volume   187.49062526
_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  0.50000000  0.50000000  -0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.66807262  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.33192738  1.0
  Cu  Cu4  1  0.00000000  -0.00000000  0.83205567  1.0
  Cu  Cu5  1  -0.00000000  0.00000000  0.16794433  1.0
  F  F6  1  0.69149849  0.30850151  0.50000000  1.0
  F  F7  1  0.69755924  0.30244076  0.82819248  1.0
  F  F8  1  0.69756124  0.30243876  0.17180952  1.0
  F  F9  1  0.80237301  0.80237301  0.67178662  1.0
  F  F10  1  0.80237301  0.80237301  0.32821338  1.0
  F  F11  1  0.80834954  0.80834954  -0.00000000  1.0
  F  F12  1  0.19165046  0.19165046  -0.00000000  1.0
  F  F13  1  0.19762699  0.19762699  0.67178662  1.0
  F  F14  1  0.19762699  0.19762699  0.32821338  1.0
  F  F15  1  0.30244076  0.69755924  0.17180752  1.0
  F  F16  1  0.30243876  0.69756124  0.82819048  1.0
  F  F17  1  0.30850151  0.69149849  0.50000000  1.0

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