Li4Cu3F10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758101 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Cu3F10

MP-ID

mp-758101

Elements

Sites

Density

3.1118

g/cm³

Volume

217.92

Å³

Cell a

5.4297

Cell b

5.6570

Cell c

8.1993

α Angle

104.26

β Angle

94.23

γ Angle

114.36

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.07	4.9084	60.0	(0,1,0)
18.19	4.8763	16.8	(0,1,-1)
18.30	4.8478	71.7	(1,0,0)
19.16	4.6319	2.7	(1,-1,0)
19.55	4.5399	17.7	(1,0,-1)
21.34	4.1638	100.0	(1,-1,1)
22.84	3.8942	1.5	(0,0,2)
23.46	3.7917	26.3	(1,0,1)
24.20	3.6779	14.9	(0,1,1)
26.36	3.3814	51.0	(1,0,-2)
28.47	3.1355	7.0	(1,-1,2)
31.18	2.8688	19.4	(1,1,0)
31.42	2.8468	51.6	(1,-1,-2)
32.13	2.7862	15.0	(1,-2,1)
32.22	2.7785	2.6	(1,0,2)
32.85	2.7263	1.7	(1,1,-2)
33.45	2.6791	6.2	(0,1,2)
33.78	2.6531	18.6	(0,1,-3)
34.53	2.5976	40.0	(2,-1,-1)
34.55	2.5961	6.1	(0,0,3)
34.82	2.5765	5.8	(0,2,-1)
35.74	2.5126	5.2	(2,-1,1)
36.87	2.4381	2.5	(0,2,-2)
39.33	2.2911	3.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.36320

eV/atom

Energy/atom

-4.66197

eV/atom

Energy above Hull

0.0846

eV/atom

Uncorrected Energy

-4.3902

eV/atom

Volume/atom

12.82

Å³

c/a Ratio

1.5101

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9706

J/mol·K

Ω Parameter

3.0224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3153

smaller = more stable mixing

VEC

5.118

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8726

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

F-rich Multi-Component

Matrix Element

F · 0.588

Related Tasks

Related computation task IDs (2)

aaabzdle aaaeakbh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758101

Reference Citation

The crystal structure and related material properties of Li4Cu3F10 were obtained from the Materials Project database (MP-ID: mp-758101, 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_Li4Cu3F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42966100
_cell_length_b   5.65694580
_cell_length_c   8.19928848
_cell_angle_alpha   104.26071521
_cell_angle_beta   94.22699659
_cell_angle_gamma   114.36013072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3F10
_chemical_formula_sum   'Li4 Cu3 F10'
_cell_volume   217.92490801
_cell_formula_units_Z   1
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  0.06076300  0.98228000  0.69189300  1.0
  Li  Li1  1  0.60184700  0.08050500  0.71206700  1.0
  Li  Li2  1  0.39815300  0.91949500  0.28793300  1.0
  Li  Li3  1  0.93923700  0.01772000  0.30810700  1.0
  Cu  Cu4  1  0.32021800  0.61836800  0.85067100  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.67978200  0.38163200  0.14932900  1.0
  F  F7  1  0.98739500  0.28514300  0.77863300  1.0
  F  F8  1  0.71544200  0.73979800  0.72037200  1.0
  F  F9  1  0.23709800  0.75453100  0.67462400  1.0
  F  F10  1  0.63525400  0.81152000  0.41448700  1.0
  F  F11  1  0.36474600  0.18848000  0.58551300  1.0
  F  F12  1  0.76290200  0.24546900  0.32537600  1.0
  F  F13  1  0.28455800  0.26020200  0.27962800  1.0
  F  F14  1  0.01260500  0.71485700  0.22136700  1.0
  F  F15  1  0.50000000  0.00000000  0.00000000  1.0
  F  F16  1  0.50000000  0.50000000  0.00000000  1.0

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