Li2Fe3CuO8

High-Entropy Materials HEA

MP-ID: mp-755351 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Fe3CuO8

MP-ID

mp-755351

Elements

Sites

Density

4.1236

g/cm³

Volume

150.19

Å³

Cell a

5.8942

Cell b

5.8625

Cell c

5.9737

α Angle

60.90

β Angle

61.35

γ Angle

90.52

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.07	4.9080	100.0	(1,0,0)
18.25	4.8603	1.5	(0,1,1)
34.67	2.5871	14.1	(1,0,2)
35.68	2.5167	11.8	(1,-2,0)
35.92	2.5002	12.3	(1,2,2)
36.62	2.4540	4.3	(2,0,0)
36.99	2.4303	3.6	(0,2,0)
36.99	2.4301	3.7	(0,2,2)
37.08	2.4244	3.6	(2,0,2)
41.55	2.1733	22.4	(0,0,2)
43.34	2.0875	18.9	(2,-2,0)
43.76	2.0688	18.6	(2,2,2)
46.46	1.9547	4.0	(1,-2,-2)
46.65	1.9471	4.2	(1,2,0)
47.59	1.9108	3.5	(3,0,2)
54.86	1.6736	5.4	(1,0,-2)
56.23	1.6360	1.6	(3,0,0)
57.08	1.6136	5.0	(3,-2,0)
57.59	1.6006	4.7	(3,2,2)
61.29	1.5125	5.3	(2,-2,-2)
61.61	1.5054	5.3	(2,2,0)
61.92	1.4986	5.7	(2,-2,2)
62.24	1.4916	5.7	(2,2,4)
63.10	1.4734	4.8	(4,0,2)

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Energy Properties

Formation Energy/atom

-1.50032

eV/atom

Energy/atom

-6.70824

eV/atom

Energy above Hull

0.0827

eV/atom

Uncorrected Energy

-5.8322

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.0135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.086550

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)

aaabznpf aaaegdij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755351

Reference Citation

The crystal structure and related material properties of Li2Fe3CuO8 were obtained from the Materials Project database (MP-ID: mp-755351, 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   5.89414891
_cell_length_b   5.86246753
_cell_length_c   5.97364767
_cell_angle_alpha   60.90324016
_cell_angle_beta   61.35359617
_cell_angle_gamma   90.51701625
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CuO8
_chemical_formula_sum   'Li2 Fe3 Cu1 O8'
_cell_volume   150.18872698
_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  0.50002400  0.00003500  0.00000200  1.0
  Li  Li1  1  0.49996200  0.49995800  0.49999900  1.0
  Fe  Fe2  1  0.99999400  0.99998700  0.50000800  1.0
  Fe  Fe3  1  0.00000900  0.50000600  0.99999600  1.0
  Fe  Fe4  1  0.99999500  0.50003100  0.49997700  1.0
  Cu  Cu5  1  0.00000100  0.99996500  0.00003200  1.0
  O  O6  1  0.21211500  0.22297700  0.02381600  1.0
  O  O7  1  0.21044400  0.75528000  0.02429500  1.0
  O  O8  1  0.21600100  0.26115900  0.51374000  1.0
  O  O9  1  0.21583800  0.72622600  0.52296500  1.0
  O  O10  1  0.78416200  0.27377700  0.47703500  1.0
  O  O11  1  0.78398400  0.73884000  0.48625600  1.0
  O  O12  1  0.78957900  0.24474200  0.97568400  1.0
  O  O13  1  0.78789000  0.77701900  0.97619400  1.0

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