LiCu3F10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760825 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LiCu3F10

MP-ID

mp-760825

Elements

Sites

Density

3.4075

g/cm³

Volume

377.74

Å³

Cell a

7.1734

Cell b

3.7544

Cell c

14.0259

α Angle

89.84

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.34	7.1734	42.2	(1,0,0)
12.62	7.0129	40.5	(0,0,2)
13.87	6.3866	4.6	(1,0,1)
17.69	5.0147	39.3	(1,0,2)
22.70	3.9168	14.7	(1,0,3)
23.70	3.7543	100.0	(0,1,0)
24.82	3.5867	17.4	(2,0,0)
25.40	3.5065	13.7	(0,0,4)
25.64	3.4749	42.7	(2,0,1)
26.80	3.3263	3.8	(1,1,0)
26.90	3.3138	2.5	(0,1,2)
26.97	3.3060	2.2	(0,1,-2)
27.94	3.1933	3.3	(2,0,2)
28.33	3.1502	48.5	(1,0,4)
29.70	3.0083	4.0	(1,1,2)
29.76	3.0024	3.8	(1,1,-2)
31.44	2.8458	8.0	(2,0,3)
33.01	2.7136	1.7	(1,1,3)
33.09	2.7071	1.7	(1,1,-3)
34.33	2.6125	2.0	(1,0,5)
34.59	2.5934	3.0	(2,1,0)
34.96	2.5663	1.7	(0,1,4)
35.07	2.5590	1.5	(0,1,-4)
35.18	2.5511	5.6	(2,1,1)

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Energy Properties

Formation Energy/atom

-1.80694

eV/atom

Energy/atom

-4.18925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.4081

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.9553

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0399

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

6.2118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0651

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

F-rich Multi-Component

Matrix Element

F · 0.714

Related Tasks

Related computation task IDs (2)

aaabzatn aaagaczv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760825

Reference Citation

The crystal structure and related material properties of LiCu3F10 were obtained from the Materials Project database (MP-ID: mp-760825, 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_LiCu3F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17344215
_cell_length_b   3.75435061
_cell_length_c   14.02588004
_cell_angle_alpha   89.83617725
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu3F10
_chemical_formula_sum   'Li2 Cu6 F20'
_cell_volume   377.73808422
_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  0.39996073  0.05291276  0.42977822  1.0
  Li  Li1  1  0.60003927  0.05291276  0.92977822  1.0
  Cu  Cu2  1  0.08747380  0.01718334  0.02804537  1.0
  Cu  Cu3  1  0.00023870  0.01670547  0.28151954  1.0
  Cu  Cu4  1  0.59804301  0.01850459  0.12744225  1.0
  Cu  Cu5  1  0.91252620  0.01718334  0.52804537  1.0
  Cu  Cu6  1  0.99976130  0.01670547  0.78151954  1.0
  Cu  Cu7  1  0.40195699  0.01850459  0.62744225  1.0
  F  F8  1  0.22301126  0.01335316  0.34346047  1.0
  F  F9  1  0.10714039  0.01716084  0.15770873  1.0
  F  F10  1  0.76424948  0.01812267  0.22907793  1.0
  F  F11  1  0.42209610  0.02212677  0.02829669  1.0
  F  F12  1  0.77764172  0.02169320  0.03410567  1.0
  F  F13  1  0.43198422  0.01859419  0.21846880  1.0
  F  F14  1  0.77698874  0.01335316  0.84346047  1.0
  F  F15  1  0.86625245  0.01858728  0.40007943  1.0
  F  F16  1  0.89285961  0.01716084  0.65770873  1.0
  F  F17  1  0.23575052  0.01812267  0.72907793  1.0
  F  F18  1  0.57790390  0.02212677  0.52829669  1.0
  F  F19  1  0.22235828  0.02169320  0.53410567  1.0
  F  F20  1  0.56801578  0.01859419  0.71846880  1.0
  F  F21  1  0.13374755  0.01858728  0.90007943  1.0
  F  F22  1  0.08176122  0.51750537  0.02697758  1.0
  F  F23  1  -0.00312213  0.51675411  0.28181673  1.0
  F  F24  1  0.60127354  0.51896225  0.12379360  1.0
  F  F25  1  0.91823878  0.51750537  0.52697758  1.0
  F  F26  1  0.00312213  0.51675411  0.78181673  1.0
  F  F27  1  0.39872646  0.51896225  0.62379360  1.0

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