Li2Fe3CuO8

High-Entropy Materials HEA

MP-ID: mp-768294 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Fe3CuO8

MP-ID

mp-768294

Elements

Sites

Density

4.2920

g/cm³

Volume

288.59

Å³

Cell a

5.9354

Cell b

5.9354

Cell c

9.4591

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.76	4.7295	43.1	(0,0,0,2)
19.66	4.5164	100.0	(1,0,-1,1)
25.59	3.4804	31.9	(1,0,-1,2)
30.11	2.9677	1.5	(2,-1,-1,0)
33.34	2.6877	34.1	(1,0,-1,3)
34.91	2.5701	14.6	(2,0,-2,0)
35.72	2.5138	52.4	(2,-1,-1,2)
36.22	2.4802	47.0	(2,0,-2,1)
38.05	2.3648	6.7	(0,0,0,4)
39.92	2.2582	32.3	(2,0,-2,2)
45.53	1.9921	51.0	(2,0,-2,3)
47.79	1.9031	6.7	(3,-1,-2,1)
49.27	1.8494	3.6	(2,-1,-1,4)
50.81	1.7971	15.1	(3,-1,-2,2)
51.47	1.7754	1.6	(1,0,-1,5)
52.59	1.7402	18.4	(2,0,-2,4)
55.56	1.6540	19.1	(3,-1,-2,3)
57.18	1.6109	12.8	(3,0,-3,2)
58.55	1.5765	1.7	(0,0,0,6)
60.80	1.5236	40.2	(2,0,-2,5)
61.60	1.5055	1.1	(3,0,-3,3)
62.60	1.4838	36.5	(4,-2,-2,0)
65.98	1.4158	6.3	(4,-2,-2,2)
66.30	1.4097	5.4	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-1.49634

eV/atom

Energy/atom

-6.70426

eV/atom

Energy above Hull

0.0866

eV/atom

Uncorrected Energy

-5.8283

eV/atom

Volume/atom

10.31

Å³

c/a Ratio

1.5937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.5787

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.095560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

3.0382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9690

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfvr aaaefphr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768294

Reference Citation

The crystal structure and related material properties of Li2Fe3CuO8 were obtained from the Materials Project database (MP-ID: mp-768294, 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_Li2Fe3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93537789
_cell_length_b   5.93537789
_cell_length_c   9.45908700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CuO8
_chemical_formula_sum   'Li4 Fe6 Cu2 O16'
_cell_volume   288.58689529
_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  0.33333300  0.66666700  0.89829700  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99159100  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49159100  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39829700  1.0
  Fe  Fe4  1  0.17186000  0.82814000  0.21124400  1.0
  Fe  Fe5  1  0.17186000  0.34371900  0.21124400  1.0
  Fe  Fe6  1  0.65628100  0.82814000  0.21124400  1.0
  Fe  Fe7  1  0.34371900  0.17186000  0.71124400  1.0
  Fe  Fe8  1  0.82814000  0.65628100  0.71124400  1.0
  Fe  Fe9  1  0.82814000  0.17186000  0.71124400  1.0
  Cu  Cu10  1  0.33333300  0.66666700  0.48583500  1.0
  Cu  Cu11  1  0.66666700  0.33333300  0.98583500  1.0
  O  O12  1  0.16969900  0.83030100  0.60107300  1.0
  O  O13  1  0.04297900  0.52149000  0.34550500  1.0
  O  O14  1  0.33333300  0.66666700  0.10199900  1.0
  O  O15  1  0.00000000  0.00000000  0.30033900  1.0
  O  O16  1  0.00000000  0.00000000  0.80033900  1.0
  O  O17  1  0.16969900  0.33939800  0.60107300  1.0
  O  O18  1  0.47851000  0.95702100  0.34550500  1.0
  O  O19  1  0.47851000  0.52149000  0.34550500  1.0
  O  O20  1  0.33939800  0.16969900  0.10107300  1.0
  O  O21  1  0.66060200  0.83030100  0.60107300  1.0
  O  O22  1  0.52149000  0.47851000  0.84550500  1.0
  O  O23  1  0.52149000  0.04297900  0.84550500  1.0
  O  O24  1  0.66666700  0.33333300  0.60199900  1.0
  O  O25  1  0.83030100  0.66060200  0.10107300  1.0
  O  O26  1  0.95702100  0.47851000  0.84550500  1.0
  O  O27  1  0.83030100  0.16969900  0.10107300  1.0

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