Li4FeCu3O8
High-Entropy Materials HEAMP-ID: mp-756375 · Space group: R-3m (#166)
Basic Information
Formula
Li4FeCu3O8
MP-ID
mp-756375
Elements
4
Sites
16
Density
4.6248
g/cm³
Volume
144.42
ų
Cell a
5.9024
Å
Cell b
5.9024
Å
Cell c
5.9024
Å
α Angle
59.70
°
β Angle
59.70
°
γ Angle
59.70
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.37 | 4.8301 | 100.0 | (1,1,1) |
| 35.83 | 2.5060 | 46.9 | (1,1,-1) |
| 37.23 | 2.4150 | 6.2 | (2,2,2) |
| 37.46 | 2.4006 | 5.8 | (0,0,2) |
| 37.46 | 2.4006 | 11.6 | (2,0,0) |
| 43.46 | 2.0821 | 77.3 | (2,2,0) |
| 47.56 | 1.9120 | 5.7 | (1,1,3) |
| 47.56 | 1.9120 | 11.4 | (3,1,1) |
| 57.22 | 1.6100 | 2.7 | (3,3,3) |
| 57.38 | 1.6057 | 14.4 | (3,3,1) |
| 62.99 | 1.4756 | 7.1 | (2,2,4) |
| 62.99 | 1.4756 | 14.2 | (4,2,2) |
| 63.31 | 1.4690 | 14.3 | (2,0,-2) |
| 63.31 | 1.4690 | 7.2 | (2,-2,0) |
| 66.53 | 1.4054 | 5.1 | (1,-1,3) |
| 66.53 | 1.4054 | 5.1 | (3,1,-1) |
| 66.53 | 1.4054 | 5.1 | (3,-1,1) |
| 74.94 | 1.2673 | 1.5 | (1,1,-3) |
| 74.94 | 1.2673 | 3.1 | (3,-1,-1) |
| 75.51 | 1.2592 | 2.9 | (4,4,2) |
| 75.80 | 1.2551 | 1.8 | (2,0,4) |
| 75.80 | 1.2551 | 1.8 | (4,2,0) |
| 75.80 | 1.2551 | 1.8 | (4,0,2) |
| 75.94 | 1.2530 | 1.8 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-1.51712
eV/atom
Energy/atom
-5.76630
eV/atom
Energy above Hull
0.0571
eV/atom
Uncorrected Energy
-5.2818
eV/atom
Volume/atom
9.03
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.0054
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.076200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1803
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8131
J/mol·K
Ω Parameter
45.6346
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.858%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0540
smaller = more stable mixing
VEC
4.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.109
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-756375
Reference Citation
The crystal structure and related material properties of Li4FeCu3O8 were obtained from the Materials Project database (MP-ID: mp-756375, 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
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Raw CIF Data
# generated using pymatgen
data_Li4FeCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90241993
_cell_length_b 5.90241993
_cell_length_c 5.90242056
_cell_angle_alpha 59.70352939
_cell_angle_beta 59.70352939
_cell_angle_gamma 59.70352308
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4FeCu3O8
_chemical_formula_sum 'Li4 Fe1 Cu3 O8'
_cell_volume 144.42449012
_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 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.74253300 0.74253300 0.74253300 1.0
O O9 1 0.74425600 0.24410500 0.24410500 1.0
O O10 1 0.24410500 0.24410500 0.74425600 1.0
O O11 1 0.25746700 0.25746700 0.25746700 1.0
O O12 1 0.24410500 0.74425600 0.24410500 1.0
O O13 1 0.25574400 0.75589500 0.75589500 1.0
O O14 1 0.75589500 0.75589500 0.25574400 1.0
O O15 1 0.75589500 0.25574400 0.75589500 1.0
