Li5Fe2Cu3O10

High-Entropy Materials HEA

MP-ID: mp-771233 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Fe2Cu3O10

MP-ID

mp-771233

Elements

Sites

Density

4.3180

g/cm³

Volume

191.14

Å³

Cell a

5.0700

Cell b

5.5312

Cell c

7.6516

α Angle

102.49

β Angle

103.96

γ Angle

105.71

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
12.50	7.0801	98.6	(0,0,1)
18.17	4.8811	96.7	(0,1,-1)
19.19	4.6257	37.6	(1,0,0)
21.12	4.2067	27.7	(1,-1,0)
24.17	3.6824	1.6	(1,-1,-1)
24.46	3.6390	17.1	(0,1,1)
26.37	3.3793	22.3	(1,0,-2)
30.25	2.9546	16.0	(1,1,0)
31.22	2.8649	10.5	(1,1,-2)
32.39	2.7641	22.4	(1,-1,-2)
33.73	2.6576	13.2	(0,2,-1)
33.74	2.6563	6.5	(1,-1,2)
34.01	2.6364	22.8	(1,-2,0)
34.72	2.5841	1.7	(1,-2,1)
36.55	2.4585	10.5	(2,-1,-1)
36.56	2.4581	10.9	(1,0,2)
36.81	2.4420	17.7	(2,-1,0)
36.82	2.4410	16.5	(1,0,-3)
36.83	2.4406	18.2	(0,2,-2)
36.83	2.4403	11.3	(2,0,-1)
36.84	2.4396	3.0	(0,1,-3)
37.15	2.4200	15.8	(1,1,1)
37.95	2.3710	100.0	(1,-2,-1)
38.13	2.3600	4.8	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.57693

eV/atom

Energy/atom

-5.99003

eV/atom

Energy above Hull

0.0714

eV/atom

Uncorrected Energy

-5.4209

eV/atom

Volume/atom

9.56

Å³

c/a Ratio

1.5092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8848

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

5.9988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0554

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.880

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhkg aaaeagok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771233

Reference Citation

The crystal structure and related material properties of Li5Fe2Cu3O10 were obtained from the Materials Project database (MP-ID: mp-771233, 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_Li5Fe2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07002600
_cell_length_b   5.53122980
_cell_length_c   7.65158795
_cell_angle_alpha   102.49188687
_cell_angle_beta   103.96234514
_cell_angle_gamma   105.70693765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe2Cu3O10
_chemical_formula_sum   'Li5 Fe2 Cu3 O10'
_cell_volume   191.13638839
_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  0.20474700  0.89450200  0.39397100  1.0
  Li  Li1  1  0.39621400  0.29537200  0.78793700  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.60378600  0.70462800  0.21206300  1.0
  Li  Li4  1  0.79525300  0.10549800  0.60602900  1.0
  Fe  Fe5  1  0.09576200  0.68420500  0.69040800  1.0
  Fe  Fe6  1  0.90423800  0.31579500  0.30959200  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu8  1  0.70101600  0.89056500  0.90093000  1.0
  Cu  Cu9  1  0.29898400  0.10943500  0.09907000  1.0
  O  O10  1  0.05352900  0.04304800  0.84875000  1.0
  O  O11  1  0.34959800  0.66886100  0.92682200  1.0
  O  O12  1  0.13471900  0.31542300  0.54063200  1.0
  O  O13  1  0.21547800  0.52927700  0.24549700  1.0
  O  O14  1  0.45492800  0.88672800  0.67013200  1.0
  O  O15  1  0.54507200  0.11327200  0.32986800  1.0
  O  O16  1  0.78452200  0.47072300  0.75450300  1.0
  O  O17  1  0.86528100  0.68457700  0.45936800  1.0
  O  O18  1  0.65040200  0.33113900  0.07317800  1.0
  O  O19  1  0.94647100  0.95695200  0.15125000  1.0

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