Li3Fe2(CuO4)2

High-Entropy Materials HEA

MP-ID: mp-755106 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Fe2(CuO4)2

MP-ID

mp-755106

Elements

Sites

Density

4.4820

g/cm³

Volume

143.60

Å³

Cell a

6.0206

Cell b

6.1267

Cell c

6.1148

α Angle

126.26

β Angle

55.13

γ Angle

99.11

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.31	4.8454	100.0	(0,1,-1)
18.66	4.7542	83.7	(0,1,0)
18.67	4.7537	73.1	(1,0,0)
18.72	4.7401	83.0	(1,0,1)
32.86	2.7258	4.7	(1,-2,2)
33.24	2.6955	25.6	(1,-2,1)
33.34	2.6878	25.4	(2,-1,2)
33.48	2.6768	4.7	(2,-1,1)
37.02	2.4285	11.5	(1,2,-1)
37.02	2.4283	11.5	(0,1,-2)
37.11	2.4227	18.5	(0,2,-2)
37.37	2.4067	10.5	(1,0,-1)
37.42	2.4034	9.4	(1,2,0)
37.42	2.4032	10.4	(2,1,0)
37.45	2.4014	9.4	(1,0,2)
37.58	2.3936	11.2	(0,1,1)
37.66	2.3884	11.2	(2,1,1)
37.85	2.3771	17.3	(0,2,0)
37.85	2.3769	16.7	(2,0,0)
37.96	2.3701	17.2	(2,0,2)
38.98	2.3106	88.8	(2,-2,2)
46.04	1.9714	62.0	(0,0,2)
46.08	1.9696	61.8	(2,2,0)
46.26	1.9625	7.9	(0,3,-2)

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Energy Properties

Formation Energy/atom

-1.41983

eV/atom

Energy/atom

-6.11643

eV/atom

Energy above Hull

0.1585

eV/atom

Uncorrected Energy

-5.4492

eV/atom

Volume/atom

9.57

Å³

c/a Ratio

1.0157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9681

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062450

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

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

3.9874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0200

smaller = more stable mixing

VEC

4.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecbyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755106

Reference Citation

The crystal structure and related material properties of Li3Fe2(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-755106, 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_Li3Fe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02061722
_cell_length_b   6.12666429
_cell_length_c   6.11481716
_cell_angle_alpha   126.26059675
_cell_angle_beta   55.13117759
_cell_angle_gamma   99.10930703
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2(CuO4)2
_chemical_formula_sum   'Li3 Fe2 Cu2 O8'
_cell_volume   143.60092567
_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  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  O  O7  1  0.25118600  0.73347500  0.01593500  1.0
  O  O8  1  0.22179300  0.25825300  0.51991000  1.0
  O  O9  1  0.21095800  0.81538100  0.51869400  1.0
  O  O10  1  0.21045400  0.26969100  0.97328100  1.0
  O  O11  1  0.78954600  0.73030900  0.02671900  1.0
  O  O12  1  0.78904200  0.18461900  0.48130600  1.0
  O  O13  1  0.77820700  0.74174700  0.48009000  1.0
  O  O14  1  0.74881400  0.26652500  0.98406500  1.0

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