LiCuF4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765341 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiCuF4

MP-ID

mp-765341

Elements

Sites

Density

3.7401

g/cm³

Volume

260.14

Å³

Cell a

4.9991

Cell b

7.1959

Cell c

7.3707

α Angle

78.85

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
12.24	7.2315	41.3	(0,0,1)
21.61	4.1122	100.0	(1,0,1)
24.62	3.6157	23.7	(0,0,2)
25.23	3.5300	34.8	(0,2,0)
25.86	3.4459	34.7	(0,2,1)
30.25	2.9549	3.6	(0,2,-1)
30.51	2.9297	36.8	(1,0,2)
31.01	2.8836	22.9	(1,2,0)
31.53	2.8372	5.0	(1,2,1)
35.28	2.5438	24.8	(1,2,-1)
35.93	2.4996	3.1	(2,0,0)
36.66	2.4511	8.8	(1,2,2)
37.30	2.4105	7.8	(0,0,3)
38.09	2.3624	5.3	(2,0,1)
41.05	2.1989	17.2	(2,1,-1)
41.05	2.1985	4.8	(0,2,3)
41.32	2.1851	18.5	(1,1,3)
41.59	2.1713	1.2	(1,0,3)
42.09	2.1469	17.1	(1,3,1)
44.04	2.0561	6.3	(2,0,2)
44.41	2.0399	7.5	(2,2,0)
44.79	2.0233	8.8	(2,2,1)
45.05	2.0125	2.4	(1,2,3)
50.48	1.8079	1.4	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.18326

eV/atom

Energy/atom

-4.46100

eV/atom

Energy above Hull

0.0271

eV/atom

Uncorrected Energy

-4.1530

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.4744

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030750

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.6530

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.735%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2265

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.608

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (2)

aaabzdlz aaadxcqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765341

Reference Citation

The crystal structure and related material properties of LiCuF4 were obtained from the Materials Project database (MP-ID: mp-765341, 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_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99912200
_cell_length_b   7.19594300
_cell_length_c   7.37068109
_cell_angle_alpha   78.84573169
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuF4
_chemical_formula_sum   'Li4 Cu4 F16'
_cell_volume   260.13974951
_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  0.75593600  0.85041000  0.85388700  1.0
  Li  Li1  1  0.74406400  0.35041000  0.85388700  1.0
  Li  Li2  1  0.25593600  0.64959000  0.14611300  1.0
  Li  Li3  1  0.24406400  0.14959000  0.14611300  1.0
  Cu  Cu4  1  0.24978100  0.69262800  0.67723600  1.0
  Cu  Cu5  1  0.25021900  0.19262800  0.67723600  1.0
  Cu  Cu6  1  0.74978100  0.80737200  0.32276400  1.0
  Cu  Cu7  1  0.75021900  0.30737200  0.32276400  1.0
  F  F8  1  0.43096200  0.69430200  0.90282100  1.0
  F  F9  1  0.06903800  0.19430200  0.90282100  1.0
  F  F10  1  0.93903900  0.60073500  0.80804300  1.0
  F  F11  1  0.09747200  0.94200300  0.68450200  1.0
  F  F12  1  0.56096100  0.10073500  0.80804300  1.0
  F  F13  1  0.40252800  0.44200300  0.68450200  1.0
  F  F14  1  0.57916800  0.80647700  0.55908400  1.0
  F  F15  1  0.92083200  0.30647700  0.55908400  1.0
  F  F16  1  0.07916800  0.69352300  0.44091600  1.0
  F  F17  1  0.42083200  0.19352300  0.44091600  1.0
  F  F18  1  0.59747200  0.55799700  0.31549800  1.0
  F  F19  1  0.43903900  0.89926500  0.19195700  1.0
  F  F20  1  0.90252800  0.05799700  0.31549800  1.0
  F  F21  1  0.06096100  0.39926500  0.19195700  1.0
  F  F22  1  0.93096200  0.80569800  0.09717900  1.0
  F  F23  1  0.56903800  0.30569800  0.09717900  1.0

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