Li2CuF5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759235 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2CuF5

MP-ID

mp-759235

Elements

Sites

Density

3.0246

g/cm³

Volume

189.32

Å³

Cell a

5.3414

Cell b

5.3414

Cell c

9.7976

α Angle

90.00

β Angle

90.00

γ Angle

137.37

Space Group

Cmcm

Point Group

mmm

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
17.83	4.9760	55.8	(1,-1,0)
18.11	4.8988	48.7	(0,0,2)
20.01	4.4366	40.8	(1,-1,1)
24.61	3.6176	26.7	(1,0,0)
25.52	3.4909	45.1	(1,-1,2)
26.26	3.3937	100.0	(1,0,1)
30.72	2.9101	3.4	(1,0,2)
32.80	2.7303	24.2	(1,-1,3)
37.29	2.4114	3.6	(2,-2,1)
40.21	2.2425	20.6	(2,-1,2)
40.67	2.2183	2.8	(2,-2,2)
41.07	2.1976	15.9	(1,-1,4)
45.43	1.9963	3.2	(2,-1,3)
45.85	1.9791	42.6	(2,-2,3)
46.79	1.9417	27.4	(1,1,0)
50.03	1.8233	1.8	(1,-1,5)
50.45	1.8088	6.5	(2,0,0)
50.57	1.8050	6.2	(1,1,2)
51.37	1.7788	6.1	(2,0,1)
52.04	1.7572	23.9	(2,-1,4)
53.16	1.7230	2.7	(1,0,5)
54.04	1.6969	9.9	(2,0,2)
55.14	1.6657	10.0	(3,-2,2)
56.25	1.6354	7.2	(3,-3,1)

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Energy Properties

Formation Energy/atom

-2.43466

eV/atom

Energy/atom

-4.62090

eV/atom

Energy above Hull

0.0245

eV/atom

Uncorrected Energy

-4.3322

eV/atom

Volume/atom

11.83

Å³

c/a Ratio

1.8343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

3.1599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3307

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

F-rich Multi-Component

Matrix Element

F · 0.625

Related Tasks

Related computation task IDs (2)

aaabzdgs aaadxusb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759235

Reference Citation

The crystal structure and related material properties of Li2CuF5 were obtained from the Materials Project database (MP-ID: mp-759235, 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_Li2CuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34135665
_cell_length_b   5.34135665
_cell_length_c   9.79763000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.36781578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuF5
_chemical_formula_sum   'Li4 Cu2 F10'
_cell_volume   189.32084427
_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  0.63102100  0.36897900  0.06964500  1.0
  Li  Li1  1  0.63102100  0.36897900  0.43035500  1.0
  Li  Li2  1  0.36897900  0.63102100  0.56964500  1.0
  Li  Li3  1  0.36897900  0.63102100  0.93035500  1.0
  Cu  Cu4  1  0.69248700  0.30751300  0.75000000  1.0
  Cu  Cu5  1  0.30751300  0.69248700  0.25000000  1.0
  F  F6  1  0.55899800  0.44100200  0.61457100  1.0
  F  F7  1  0.55899800  0.44100200  0.88542900  1.0
  F  F8  1  0.77698500  0.22301500  0.25000000  1.0
  F  F9  1  0.81868800  0.18131200  0.60212400  1.0
  F  F10  1  0.81868800  0.18131200  0.89787600  1.0
  F  F11  1  0.18131200  0.81868800  0.10212400  1.0
  F  F12  1  0.18131200  0.81868800  0.39787600  1.0
  F  F13  1  0.22301500  0.77698500  0.75000000  1.0
  F  F14  1  0.44100200  0.55899800  0.11457100  1.0
  F  F15  1  0.44100200  0.55899800  0.38542900  1.0

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