Li3FeCu3O8

High-Entropy Materials HEA

MP-ID: mp-771350 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3FeCu3O8

MP-ID

mp-771350

Elements

Sites

Density

4.5244

g/cm³

Volume

145.08

Å³

Cell a

5.9461

Cell b

5.9461

Cell c

5.9461

α Angle

58.95

β Angle

58.95

γ Angle

58.95

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.13	4.8932	100.0	(1,1,1)
35.97	2.4967	13.9	(1,1,-1)
35.97	2.4967	27.7	(1,-1,1)
36.73	2.4466	5.5	(2,2,2)
37.55	2.3950	14.4	(2,0,0)
43.40	2.0850	65.6	(2,2,0)
47.40	1.9182	4.8	(1,1,3)
47.40	1.9182	9.6	(3,1,1)
56.41	1.6311	2.2	(3,3,3)
57.01	1.6155	4.9	(3,3,1)
57.01	1.6155	9.8	(3,1,3)
62.50	1.4861	18.0	(4,2,2)
63.61	1.4628	17.9	(2,0,-2)
66.74	1.4015	9.7	(3,1,-1)
66.74	1.4015	4.8	(3,-1,1)
74.74	1.2702	2.8	(4,4,2)
75.30	1.2621	1.4	(1,1,-3)
75.30	1.2621	2.7	(3,-1,-1)
75.76	1.2555	4.8	(4,2,0)
76.27	1.2484	2.2	(2,2,-2)
78.13	1.2233	2.6	(4,4,4)
80.15	1.1975	2.7	(0,0,4)
80.15	1.1975	5.4	(4,0,0)
81.52	1.1807	5.2	(5,3,3)

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Energy Properties

Formation Energy/atom

-1.33526

eV/atom

Energy/atom

-5.74047

eV/atom

Energy above Hull

0.1105

eV/atom

Uncorrected Energy

-5.2237

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9489

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

18.5209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0170

smaller = more stable mixing

VEC

5.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.267

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhic aaadxgez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771350

Reference Citation

The crystal structure and related material properties of Li3FeCu3O8 were obtained from the Materials Project database (MP-ID: mp-771350, 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_Li3FeCu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94608121
_cell_length_b   5.94608121
_cell_length_c   5.94608130
_cell_angle_alpha   58.94721443
_cell_angle_beta   58.94721443
_cell_angle_gamma   58.94720875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeCu3O8
_chemical_formula_sum   'Li3 Fe1 Cu3 O8'
_cell_volume   145.08334584
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  O  O7  1  0.25734800  0.25734800  0.25734800  1.0
  O  O8  1  0.76532100  0.76532100  0.24881700  1.0
  O  O9  1  0.24881700  0.76532100  0.76532100  1.0
  O  O10  1  0.74265200  0.74265200  0.74265200  1.0
  O  O11  1  0.76532100  0.24881700  0.76532100  1.0
  O  O12  1  0.23467900  0.23467900  0.75118300  1.0
  O  O13  1  0.75118300  0.23467900  0.23467900  1.0
  O  O14  1  0.23467900  0.75118300  0.23467900  1.0

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