Li2Fe3CuO8

高熵材料 HEA

MP-ID: mp-772934 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

Li2Fe3CuO8

MP-ID

mp-772934

Elements

Sites

Density

4.1978

g/cm³

Volume

590.13

Å³

Cell a

8.3929

Cell b

8.4185

Cell c

8.3523

α Angle

89.98

β Angle

89.95

γ Angle

90.02

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
14.90	5.9445	24.2	(1,-1,0)
14.91	5.9429	23.8	(1,1,0)
14.94	5.9302	23.5	(0,1,1)
14.94	5.9282	22.9	(0,1,-1)
14.96	5.9230	24.8	(1,0,1)
14.97	5.9175	23.3	(1,0,-1)
18.31	4.8443	83.0	(1,1,1)
18.31	4.8441	80.9	(1,-1,1)
18.32	4.8421	83.8	(1,-1,-1)
18.33	4.8402	86.4	(1,1,-1)
21.11	4.2092	66.4	(0,2,0)
21.17	4.1965	65.2	(2,0,0)
21.28	4.1761	65.1	(0,0,2)
23.64	3.7630	20.4	(1,-2,0)
23.65	3.7622	20.4	(1,2,0)
23.67	3.7594	17.0	(0,2,1)
23.67	3.7584	16.7	(0,2,-1)
23.69	3.7561	16.7	(2,-1,0)
23.69	3.7553	16.1	(2,1,0)
23.72	3.7512	21.3	(2,0,1)
23.74	3.7484	21.6	(2,0,-1)
23.78	3.7416	20.3	(0,1,2)
23.79	3.7406	20.9	(0,1,-2)
23.79	3.7402	16.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-1.49806

eV/atom

Energy/atom

-6.70597

eV/atom

Energy above Hull

0.0849

eV/atom

Uncorrected Energy

-5.8300

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

0.9952

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

0.074560

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)

aaaecjjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772934

Reference Citation

The crystal structure and related material properties of Li2Fe3CuO8 were obtained from the Materials Project database (MP-ID: mp-772934, 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   8.39293591
_cell_length_b   8.41845620
_cell_length_c   8.35225106
_cell_angle_alpha   89.98092309
_cell_angle_beta   89.94705039
_cell_angle_gamma   90.01503302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CuO8
_chemical_formula_sum   'Li8 Fe12 Cu4 O32'
_cell_volume   590.13269863
_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  0.12078200  0.87652800  0.37744200  1.0
  Li  Li1  1  0.24998300  0.75186000  0.74732900  1.0
  Li  Li2  1  0.24906800  0.25050900  0.24743000  1.0
  Li  Li3  1  0.37812700  0.12221400  0.87881600  1.0
  Li  Li4  1  0.62298300  0.62289500  0.62075600  1.0
  Li  Li5  1  0.75049000  0.74930400  0.25077300  1.0
  Li  Li6  1  0.75026900  0.25250800  0.75061500  1.0
  Li  Li7  1  0.87746200  0.37898800  0.12309600  1.0
  Fe  Fe8  1  0.12002700  0.62399500  0.12424800  1.0
  Fe  Fe9  1  0.12330900  0.37608800  0.88030400  1.0
  Fe  Fe10  1  0.12408500  0.11982300  0.62401600  1.0
  Fe  Fe11  1  0.37565100  0.87959300  0.12315700  1.0
  Fe  Fe12  1  0.37575600  0.62350300  0.37957300  1.0
  Fe  Fe13  1  0.37991800  0.37656200  0.62435100  1.0
  Fe  Fe14  1  0.62040200  0.87622000  0.87611700  1.0
  Fe  Fe15  1  0.62353400  0.12421400  0.12006700  1.0
  Fe  Fe16  1  0.62523500  0.38114700  0.37602900  1.0
  Fe  Fe17  1  0.87602800  0.61999900  0.87646700  1.0
  Fe  Fe18  1  0.87680400  0.87526500  0.61984300  1.0
  Fe  Fe19  1  0.88015600  0.12373500  0.37543900  1.0
  Cu  Cu20  1  0.99735600  0.50138500  0.49804400  1.0
  Cu  Cu21  1  0.50430000  0.49650500  0.99769900  1.0
  Cu  Cu22  1  0.49557700  0.99543500  0.50342200  1.0
  Cu  Cu23  1  0.00266400  0.00189100  0.00347200  1.0
  O  O24  1  0.10278700  0.12621300  0.38710400  1.0
  O  O25  1  0.10772900  0.89480700  0.62800700  1.0
  O  O26  1  0.11449400  0.61459600  0.88381800  1.0
  O  O27  1  0.12590200  0.39286200  0.10505400  1.0
  O  O28  1  0.11925400  0.14307500  0.86859400  1.0
  O  O29  1  0.13687500  0.36169700  0.63927300  1.0
  O  O30  1  0.13643800  0.61951000  0.35990100  1.0
  O  O31  1  0.13961800  0.86018000  0.11884600  1.0
  O  O32  1  0.35838100  0.13641100  0.61923400  1.0
  O  O33  1  0.36261700  0.38203700  0.86035600  1.0
  O  O34  1  0.36086100  0.63523400  0.13854200  1.0
  O  O35  1  0.37923600  0.85640000  0.36472000  1.0
  O  O36  1  0.37246200  0.61046400  0.60304300  1.0
  O  O37  1  0.38420900  0.38710700  0.38409200  1.0
  O  O38  1  0.39294900  0.10567500  0.12904400  1.0
  O  O39  1  0.39617200  0.87223300  0.88867800  1.0
  O  O40  1  0.60614100  0.37382200  0.60736400  1.0
  O  O41  1  0.60792200  0.60605800  0.37135000  1.0
  O  O42  1  0.61587100  0.88486100  0.11392700  1.0
  O  O43  1  0.62741700  0.11163800  0.89643900  1.0
  O  O44  1  0.62195900  0.36014800  0.13805900  1.0
  O  O45  1  0.63983900  0.13731800  0.36148800  1.0
  O  O46  1  0.63848700  0.87928700  0.64095800  1.0
  O  O47  1  0.64293800  0.63343600  0.88155500  1.0
  O  O48  1  0.86034900  0.36311900  0.37958200  1.0
  O  O49  1  0.86193000  0.12100000  0.13933200  1.0
  O  O50  1  0.86206600  0.86027200  0.86281500  1.0
  O  O51  1  0.88014900  0.64129300  0.63570200  1.0
  O  O52  1  0.87263800  0.89054400  0.39521900  1.0
  O  O53  1  0.88538800  0.11415300  0.61549800  1.0
  O  O54  1  0.89053000  0.39699300  0.87331900  1.0
  O  O55  1  0.89643100  0.62746800  0.11066100  1.0

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