LiCuF3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-758052 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

LiCuF3

MP-ID

mp-758052

Elements

Sites

Density

4.2048

g/cm³

Volume

100.69

Å³

Cell a

5.4359

Cell b

5.4359

Cell c

5.4359

α Angle

55.12

β Angle

55.12

γ Angle

55.12

Space Group

R3c

Point Group

Crystal System

Trigonal

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
24.17	3.6824	50.0	(1,1,0)
24.17	3.6824	100.0	(1,0,1)
33.15	2.7028	42.2	(2,1,1)
33.15	2.7028	21.1	(1,1,2)
35.70	2.5151	23.8	(1,0,-1)
39.21	2.2975	1.3	(2,2,2)
40.90	2.2062	24.6	(2,1,0)
40.90	2.2062	12.3	(1,0,2)
43.58	2.0769	14.8	(2,0,0)
43.58	2.0769	7.4	(0,0,2)
49.51	1.8412	9.2	(2,2,0)
49.51	1.8412	18.4	(2,0,2)
54.06	1.6963	19.8	(3,2,1)
54.06	1.6963	19.8	(3,1,2)
54.06	1.6963	19.8	(2,1,3)
57.52	1.6023	3.7	(3,3,2)
57.52	1.6023	7.4	(3,2,3)
57.55	1.6015	7.2	(2,1,-1)
57.55	1.6015	14.3	(2,-1,1)
62.52	1.4857	14.7	(3,1,0)
62.52	1.4857	7.3	(1,0,3)
64.13	1.4521	18.3	(2,-1,-1)
64.13	1.4521	9.2	(1,1,-2)
69.57	1.3514	4.5	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.34079

eV/atom

Energy/atom

-4.69117

eV/atom

Energy above Hull

0.0115

eV/atom

Uncorrected Energy

-6.8473

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019860

μB/Å³

Elastic Properties

K_VRH

72.986

GPa

G_VRH

4.969

GPa

Young's Modulus E

14.576

GPa

Poisson Ratio ν

0.467

Pugh Ratio K/G

14.688

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-7.896

Lame λ

69.673

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

3.2463

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2779

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.567

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-7.8960

Homogeneous Poisson ν

0.4670

Debye Temperature

208.4

Sound Velocity

1,241.2

m/s

Homogeneity

0.4670

Related Tasks

Related computation task IDs (2)

aaabyxsk aaagbedb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758052

Reference Citation

The crystal structure and related material properties of LiCuF3 were obtained from the Materials Project database (MP-ID: mp-758052, 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_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43585286
_cell_length_b   5.43585286
_cell_length_c   5.43585173
_cell_angle_alpha   55.12123596
_cell_angle_beta   55.12123596
_cell_angle_gamma   55.12123193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuF3
_chemical_formula_sum   'Li2 Cu2 F6'
_cell_volume   100.69027688
_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  0.80554969  0.80554969  0.80554969  1.0
  Li  Li1  1  0.30554969  0.30554969  0.30554969  1.0
  Cu  Cu2  1  0.51023609  0.51023609  0.51023609  1.0
  Cu  Cu3  1  0.01023609  0.01023609  0.01023609  1.0
  F  F4  1  0.73272211  0.40982237  0.11113474  1.0
  F  F5  1  0.61113474  0.90982237  0.23272211  1.0
  F  F6  1  0.90982237  0.23272211  0.61113474  1.0
  F  F7  1  0.11113474  0.73272211  0.40982237  1.0
  F  F8  1  0.40982237  0.11113474  0.73272211  1.0
  F  F9  1  0.23272211  0.61113474  0.90982237  1.0

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