Li2Fe3CuO8

High-Entropy Materials HEA

MP-ID: mp-772177 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Fe3CuO8

MP-ID

mp-772177

Elements

Sites

Density

4.1705

g/cm³

Volume

148.50

Å³

Cell a

5.9287

Cell b

5.9287

Cell c

5.9287

α Angle

60.34

β Angle

60.34

γ Angle

60.34

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
18.25	4.8616	100.0	(1,0,0)
18.38	4.8281	22.7	(1,1,1)
35.33	2.5405	12.0	(1,1,-1)
35.40	2.5357	32.6	(2,1,0)
35.54	2.5262	16.5	(2,2,1)
36.98	2.4308	12.2	(2,0,0)
37.25	2.4141	4.0	(2,2,2)
43.04	2.1015	69.3	(2,2,0)
47.00	1.9332	8.1	(2,0,-1)
47.17	1.9269	2.9	(3,1,1)
47.33	1.9206	1.2	(2,2,3)
47.33	1.9206	2.5	(3,2,2)
56.81	1.6206	8.3	(3,0,0)
56.91	1.6180	4.2	(2,0,3)
56.91	1.6180	8.4	(3,2,0)
57.05	1.6143	4.1	(3,3,1)
62.32	1.4899	21.0	(2,0,-2)
62.68	1.4821	20.8	(4,2,2)
65.53	1.4245	5.0	(2,1,-2)
65.57	1.4236	1.1	(1,-1,3)
65.57	1.4236	2.1	(3,1,-1)
65.79	1.4194	4.7	(4,2,1)
65.97	1.4160	5.1	(4,3,2)
73.84	1.2833	1.2	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.53387

eV/atom

Energy/atom

-6.74178

eV/atom

Energy above Hull

0.0491

eV/atom

Uncorrected Energy

-5.8658

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.6080

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.091640

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)

aaabzibn aaadxsgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772177

Reference Citation

The crystal structure and related material properties of Li2Fe3CuO8 were obtained from the Materials Project database (MP-ID: mp-772177, 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   5.92867891
_cell_length_b   5.92867891
_cell_length_c   5.92867922
_cell_angle_alpha   60.34379183
_cell_angle_beta   60.34379183
_cell_angle_gamma   60.34379142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CuO8
_chemical_formula_sum   'Li2 Fe3 Cu1 O8'
_cell_volume   148.49898695
_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  0.12672800  0.12672800  0.12672800  1.0
  Li  Li1  1  0.87327200  0.87327200  0.87327200  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26182600  0.26182600  0.26182600  1.0
  O  O7  1  0.26480600  0.26480600  0.71446800  1.0
  O  O8  1  0.71446800  0.26480600  0.26480600  1.0
  O  O9  1  0.26480600  0.71446800  0.26480600  1.0
  O  O10  1  0.73519400  0.28553200  0.73519400  1.0
  O  O11  1  0.28553200  0.73519400  0.73519400  1.0
  O  O12  1  0.73519400  0.73519400  0.28553200  1.0
  O  O13  1  0.73817400  0.73817400  0.73817400  1.0

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