Li3Fe3CuO8

High-Entropy Materials HEA

MP-ID: mp-771398 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3Fe3CuO8

MP-ID

mp-771398

Elements

Sites

Density

4.2470

g/cm³

Volume

148.54

Å³

Cell a

5.9709

Cell b

5.9709

Cell c

5.9709

α Angle

59.42

β Angle

59.42

γ Angle

59.42

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
18.12	4.8964	100.0	(1,1,1)
18.33	4.8394	1.3	(1,0,0)
35.56	2.5247	41.8	(1,1,-1)
36.71	2.4482	4.7	(2,2,2)
37.16	2.4197	4.2	(0,0,2)
37.16	2.4197	8.4	(2,0,0)
43.04	2.1016	70.2	(2,2,0)
47.05	1.9312	4.7	(1,1,3)
47.05	1.9312	9.4	(3,1,1)
56.37	1.6321	2.1	(3,3,3)
56.69	1.6236	9.7	(3,1,3)
56.69	1.6236	4.8	(3,3,1)
62.19	1.4926	6.3	(2,2,4)
62.19	1.4926	12.7	(4,2,2)
62.80	1.4796	12.9	(2,0,-2)
62.80	1.4796	6.5	(2,-2,0)
65.95	1.4164	9.7	(3,1,-1)
65.95	1.4164	4.8	(3,-1,1)
74.30	1.2765	1.4	(1,1,-3)
74.30	1.2765	2.7	(3,-1,-1)
74.45	1.2744	2.5	(4,4,2)
75.00	1.2663	1.5	(2,0,4)
75.00	1.2663	2.9	(4,2,0)
75.28	1.2623	1.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

-1.66649

eV/atom

Energy/atom

-6.65448

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-5.8369

eV/atom

Volume/atom

9.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0941

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.094890

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

2.7979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.173%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0230

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.973

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhgf aaadxoad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771398

Reference Citation

The crystal structure and related material properties of Li3Fe3CuO8 were obtained from the Materials Project database (MP-ID: mp-771398, 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_Li3Fe3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97086390
_cell_length_b   5.97086390
_cell_length_c   5.97086477
_cell_angle_alpha   59.42059231
_cell_angle_beta   59.42059231
_cell_angle_gamma   59.42058676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe3CuO8
_chemical_formula_sum   'Li3 Fe3 Cu1 O8'
_cell_volume   148.53640717
_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  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.25774400  0.25774400  0.25774400  1.0
  O  O8  1  0.76162100  0.25301400  0.76162100  1.0
  O  O9  1  0.76162100  0.76162100  0.25301400  1.0
  O  O10  1  0.74225600  0.74225600  0.74225600  1.0
  O  O11  1  0.25301400  0.76162100  0.76162100  1.0
  O  O12  1  0.23837900  0.74698600  0.23837900  1.0
  O  O13  1  0.23837900  0.23837900  0.74698600  1.0
  O  O14  1  0.74698600  0.23837900  0.23837900  1.0

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