Li2Fe3CuO8

High-Entropy Materials HEA

MP-ID: mp-774280 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Fe3CuO8

MP-ID

mp-774280

Elements

Sites

Density

4.2293

g/cm³

Volume

585.74

Å³

Cell a

8.3776

Cell b

8.4164

Cell c

8.3072

α Angle

89.84

β Angle

90.06

γ Angle

90.01

Space Group

Point Group

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
14.92	5.9381	24.0	(1,-1,0)
14.92	5.9370	24.5	(1,1,0)
14.96	5.9204	25.6	(0,1,1)
15.01	5.9042	24.2	(0,1,-1)
15.01	5.9018	24.7	(1,0,-1)
15.03	5.8958	26.5	(1,0,1)
18.34	4.8369	84.0	(1,-1,-1)
18.36	4.8330	83.3	(1,1,1)
18.38	4.8275	88.1	(1,1,-1)
18.39	4.8248	79.0	(1,-1,1)
21.11	4.2082	65.8	(0,2,0)
21.21	4.1888	65.5	(2,0,0)
21.39	4.1536	64.9	(0,0,2)
23.66	3.7607	19.4	(1,-2,0)
23.66	3.7602	19.6	(1,2,0)
23.67	3.7582	17.6	(0,2,1)
23.72	3.7503	16.9	(2,-1,0)
23.73	3.7499	16.3	(0,2,-1)
23.73	3.7498	15.7	(2,1,0)
23.78	3.7418	22.7	(2,0,-1)
23.80	3.7387	20.5	(2,0,1)
23.86	3.7288	19.7	(0,1,2)
23.90	3.7228	15.8	(1,0,-2)
23.92	3.7207	21.7	(0,1,-2)

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Energy Properties

Formation Energy/atom

-1.49620

eV/atom

Energy/atom

-6.70412

eV/atom

Energy above Hull

0.0868

eV/atom

Uncorrected Energy

-5.8281

eV/atom

Volume/atom

10.46

Å³

c/a Ratio

0.9916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.075120

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 (1)

aaaecuzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774280

Reference Citation

The crystal structure and related material properties of Li2Fe3CuO8 were obtained from the Materials Project database (MP-ID: mp-774280, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2Fe3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37760721
_cell_length_b   8.41644498
_cell_length_c   8.30721577
_cell_angle_alpha   89.84301275
_cell_angle_beta   90.05865225
_cell_angle_gamma   90.01071425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CuO8
_chemical_formula_sum   'Li8 Fe12 Cu4 O32'
_cell_volume   585.73652792
_cell_formula_units_Z   4
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  0.12115000  0.87624000  0.37639300  1.0
  Li  Li1  1  0.24934900  0.75295400  0.74768900  1.0
  Li  Li2  1  0.24915700  0.24999800  0.24700000  1.0
  Li  Li3  1  0.37799600  0.12174900  0.87856000  1.0
  Li  Li4  1  0.62390200  0.62313600  0.62170400  1.0
  Li  Li5  1  0.75087900  0.74894100  0.25018500  1.0
  Li  Li6  1  0.75152100  0.25212100  0.75079700  1.0
  Li  Li7  1  0.87698600  0.37872800  0.12299200  1.0
  Fe  Fe8  1  0.12216100  0.62423100  0.12227600  1.0
  Fe  Fe9  1  0.12161100  0.37639000  0.88002100  1.0
  Fe  Fe10  1  0.12362600  0.11964100  0.62421700  1.0
  Fe  Fe11  1  0.37551300  0.87918000  0.12192300  1.0
  Fe  Fe12  1  0.37594600  0.62259100  0.37828400  1.0
  Fe  Fe13  1  0.37901500  0.37626500  0.62393200  1.0
  Fe  Fe14  1  0.62068600  0.87540100  0.87767200  1.0
  Fe  Fe15  1  0.62254200  0.12376800  0.12049700  1.0
  Fe  Fe16  1  0.62540100  0.38089400  0.37658600  1.0
  Fe  Fe17  1  0.87798700  0.62160800  0.87760300  1.0
  Fe  Fe18  1  0.87809700  0.87540700  0.62087900  1.0
  Fe  Fe19  1  0.88019000  0.12365100  0.37556500  1.0
  Cu  Cu20  1  0.99682200  0.50216400  0.49911200  1.0
  Cu  Cu21  1  0.50544200  0.49730600  0.99564400  1.0
  Cu  Cu22  1  0.49493700  0.99603700  0.50420500  1.0
  Cu  Cu23  1  0.00278100  0.00093300  0.00348500  1.0
  O  O24  1  0.10357500  0.12613600  0.38607800  1.0
  O  O25  1  0.10685800  0.89318200  0.62864900  1.0
  O  O26  1  0.11282700  0.61630200  0.88383000  1.0
  O  O27  1  0.12598900  0.39780000  0.10672100  1.0
  O  O28  1  0.11987700  0.14501800  0.86963400  1.0
  O  O29  1  0.13275500  0.36439500  0.64012700  1.0
  O  O30  1  0.13857400  0.61945900  0.35617000  1.0
  O  O31  1  0.13884000  0.85488600  0.11850200  1.0
  O  O32  1  0.35732000  0.13648500  0.62007300  1.0
  O  O33  1  0.36153800  0.38228100  0.86124800  1.0
  O  O34  1  0.36154000  0.63289500  0.13772800  1.0
  O  O35  1  0.37836100  0.85284700  0.36366400  1.0
  O  O36  1  0.37166100  0.61181900  0.60063500  1.0
  O  O37  1  0.38214800  0.39030400  0.38289700  1.0
  O  O38  1  0.39316300  0.10630900  0.12960300  1.0
  O  O39  1  0.39527500  0.87108700  0.88779100  1.0
  O  O40  1  0.60903600  0.37434600  0.60423900  1.0
  O  O41  1  0.60348900  0.60883400  0.37161700  1.0
  O  O42  1  0.61586900  0.88280300  0.11329500  1.0
  O  O43  1  0.62700600  0.11207500  0.89652400  1.0
  O  O44  1  0.62391000  0.36157100  0.14101800  1.0
  O  O45  1  0.63850600  0.13380200  0.36192700  1.0
  O  O46  1  0.63983000  0.87901500  0.64295500  1.0
  O  O47  1  0.64768900  0.63306100  0.88226900  1.0
  O  O48  1  0.86064700  0.36334300  0.37757100  1.0
  O  O49  1  0.86079500  0.12133800  0.13916300  1.0
  O  O50  1  0.86385300  0.85954200  0.86481500  1.0
  O  O51  1  0.88004200  0.64090500  0.63994000  1.0
  O  O52  1  0.87276800  0.88850700  0.39643700  1.0
  O  O53  1  0.88537600  0.11338500  0.61656700  1.0
  O  O54  1  0.89012900  0.39966000  0.87345400  1.0
  O  O55  1  0.89705700  0.62735200  0.10771800  1.0

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