LiCuF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760814 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiCuF3

MP-ID

mp-760814

Elements

Sites

Density

3.7340

g/cm³

Volume

226.77

Å³

Cell a

5.0916

Cell b

5.0916

Cell c

8.7612

α Angle

90.00

β Angle

90.00

γ Angle

93.22

Space Group

Amm2

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
17.45	5.0836	1.4	(1,0,0)
20.20	4.3970	78.5	(1,0,1)
20.27	4.3806	26.0	(0,0,2)
24.05	3.7001	100.0	(1,-1,0)
25.47	3.4977	80.2	(1,1,0)
26.14	3.4086	1.5	(1,-1,1)
26.87	3.3185	2.8	(1,0,2)
31.65	2.8267	27.8	(1,-1,2)
32.76	2.7333	19.2	(1,1,2)
35.31	2.5418	12.0	(2,0,0)
35.45	2.5323	50.7	(1,0,3)
38.71	2.3263	13.2	(2,-1,0)
39.30	2.2924	18.7	(1,-1,3)
40.10	2.2484	14.4	(2,-1,1)
40.23	2.2417	20.1	(1,1,3)
40.56	2.2240	11.0	(2,1,0)
41.06	2.1985	19.2	(2,0,2)
41.22	2.1903	1.1	(0,0,4)
41.91	2.1556	10.7	(2,1,1)
45.07	2.0115	2.6	(1,0,4)
49.07	1.8564	2.4	(1,1,4)
49.25	1.8501	19.3	(2,-2,0)
50.13	1.8196	57.8	(2,-1,3)
51.66	1.7694	49.3	(2,1,3)

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Energy Properties

Formation Energy/atom

-2.27969

eV/atom

Energy/atom

-4.63007

eV/atom

Energy above Hull

0.0726

eV/atom

Uncorrected Energy

-4.3529

eV/atom

Volume/atom

11.34

Å³

c/a Ratio

1.7207

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9979

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017630

μB/Å³

Elastic Properties

Elastic data not available

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

0.526

Family

F-rich Multi-Component

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (2)

aaabzaty aaaeccbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760814

Reference Citation

The crystal structure and related material properties of LiCuF3 were obtained from the Materials Project database (MP-ID: mp-760814, 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_LiCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09163770
_cell_length_b   5.09163770
_cell_length_c   8.76117900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.22139186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuF3
_chemical_formula_sum   'Li4 Cu4 F12'
_cell_volume   226.77268828
_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  0.04434700  0.52761900  0.50000000  1.0
  Li  Li1  1  0.47238100  0.95565300  0.50000000  1.0
  Li  Li2  1  0.51852900  0.48147100  0.50000000  1.0
  Li  Li3  1  0.98195400  0.01804600  0.00000000  1.0
  Cu  Cu4  1  0.50891100  0.49108900  0.83202500  1.0
  Cu  Cu5  1  0.50891100  0.49108900  0.16797500  1.0
  Cu  Cu6  1  0.99235700  0.00764300  0.68388000  1.0
  Cu  Cu7  1  0.99235700  0.00764300  0.31612000  1.0
  F  F8  1  0.18863900  0.18802700  0.50000000  1.0
  F  F9  1  0.19745800  0.19411100  0.83066100  1.0
  F  F10  1  0.19745800  0.19411100  0.16933900  1.0
  F  F11  1  0.32121500  0.67878500  0.35045400  1.0
  F  F12  1  0.32121500  0.67878500  0.64954600  1.0
  F  F13  1  0.34105300  0.65894700  0.00000000  1.0
  F  F14  1  0.68958700  0.31041300  0.00000000  1.0
  F  F15  1  0.68796700  0.31203300  0.34085500  1.0
  F  F16  1  0.68796700  0.31203300  0.65914500  1.0
  F  F17  1  0.80588900  0.80254200  0.16933900  1.0
  F  F18  1  0.80588900  0.80254200  0.83066100  1.0
  F  F19  1  0.81197300  0.81136100  0.50000000  1.0

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