Li2Fe3CoO8

High-Entropy Materials HEA

MP-ID: mp-762142 · Space group: P4_32_12 (#96)

Materials Project API

Basic Information

Formula

Li2Fe3CoO8

MP-ID

mp-762142

Elements

Sites

Density

4.1665

g/cm³

Volume

587.22

Å³

Cell a

8.3833

Cell b

8.3141

Cell c

8.4249

α Angle

89.99

β Angle

90.00

γ Angle

90.08

Space Group

P4_32_12

Point Group

422

Crystal System

Tetragonal

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
18.34	4.8370	100.0	(1,-1,-1)
18.34	4.8365	99.9	(1,-1,1)
18.36	4.8328	99.9	(1,1,1)
18.36	4.8321	99.9	(1,1,-1)
35.39	2.5364	16.6	(1,-1,-3)
35.39	2.5362	16.6	(1,-1,3)
35.40	2.5358	16.5	(1,1,3)
35.40	2.5355	16.5	(1,1,-3)
35.51	2.5278	16.1	(3,-1,-1)
35.51	2.5278	16.1	(3,-1,1)
35.54	2.5260	16.1	(3,1,1)
35.54	2.5259	16.1	(3,1,-1)
35.73	2.5127	15.7	(1,-3,-1)
35.74	2.5124	15.7	(1,-3,1)
35.76	2.5109	15.5	(1,3,1)
35.76	2.5106	15.5	(1,3,-1)
37.18	2.4185	12.4	(2,-2,-2)
37.18	2.4182	12.4	(2,-2,2)
37.21	2.4164	12.4	(2,2,2)
37.22	2.4161	12.4	(2,2,-2)
42.94	2.1062	75.3	(0,0,4)
43.16	2.0958	73.8	(4,0,0)
43.54	2.0785	71.5	(0,4,0)
47.16	1.9274	3.7	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-1.64531

eV/atom

Energy/atom

-7.06996

eV/atom

Energy above Hull

0.0320

eV/atom

Uncorrected Energy

-6.0770

eV/atom

Volume/atom

10.49

Å³

c/a Ratio

1.0050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

60.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.102180

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

6.2572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9701

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedloy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762142

Reference Citation

The crystal structure and related material properties of Li2Fe3CoO8 were obtained from the Materials Project database (MP-ID: mp-762142, 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_Li2Fe3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38333381
_cell_length_b   8.31411187
_cell_length_c   8.42490602
_cell_angle_alpha   89.98928288
_cell_angle_beta   89.99831328
_cell_angle_gamma   90.07545051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CoO8
_chemical_formula_sum   'Li8 Fe12 Co4 O32'
_cell_volume   587.21522040
_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  0.00218300  0.00200000  0.00323700  1.0
  Li  Li1  1  0.24750700  0.24752900  0.24688400  1.0
  Li  Li2  1  0.25268500  0.75225700  0.74660700  1.0
  Li  Li3  1  0.49743500  0.99808500  0.50304200  1.0
  Li  Li4  1  0.50232500  0.49761000  0.99828700  1.0
  Li  Li5  1  0.74736800  0.25232700  0.75176700  1.0
  Li  Li6  1  0.75275200  0.74765500  0.25161400  1.0
  Li  Li7  1  0.99790200  0.50238800  0.49839300  1.0
  Fe  Fe8  1  0.12689900  0.12227600  0.62525500  1.0
  Fe  Fe9  1  0.12574900  0.37173600  0.87828900  1.0
  Fe  Fe10  1  0.12222800  0.62476400  0.12713100  1.0
  Fe  Fe11  1  0.37786000  0.37522100  0.62708700  1.0
  Fe  Fe12  1  0.37429200  0.62831000  0.37821800  1.0
  Fe  Fe13  1  0.37292900  0.87768900  0.12518500  1.0
  Fe  Fe14  1  0.62752100  0.37774500  0.37474800  1.0
  Fe  Fe15  1  0.62615900  0.12784300  0.12202000  1.0
  Fe  Fe16  1  0.62134200  0.87481700  0.87274700  1.0
  Fe  Fe17  1  0.87860200  0.12534300  0.37282900  1.0
  Fe  Fe18  1  0.87367500  0.87216200  0.62190200  1.0
  Fe  Fe19  1  0.87256100  0.62240100  0.87474100  1.0
  Co  Co20  1  0.12534400  0.87610500  0.37506100  1.0
  Co  Co21  1  0.37451500  0.12373600  0.87503700  1.0
  Co  Co22  1  0.62488700  0.62443500  0.62480000  1.0
  Co  Co23  1  0.87525500  0.37557000  0.12495800  1.0
  O  O24  1  0.11917300  0.10295300  0.38380700  1.0
  O  O25  1  0.11545700  0.88419400  0.60252500  1.0
  O  O26  1  0.11213700  0.61209900  0.88520800  1.0
  O  O27  1  0.14737700  0.13099000  0.86652800  1.0
  O  O28  1  0.10348500  0.38407700  0.11813700  1.0
  O  O29  1  0.13586000  0.35969900  0.63626800  1.0
  O  O30  1  0.13377500  0.64853500  0.36900700  1.0
  O  O31  1  0.13382800  0.86653800  0.14809100  1.0
  O  O32  1  0.36592400  0.13339400  0.64800100  1.0
  O  O33  1  0.36631800  0.35124500  0.86902000  1.0
  O  O34  1  0.36410500  0.64025700  0.13613800  1.0
  O  O35  1  0.39657800  0.61581100  0.61796200  1.0
  O  O36  1  0.35242800  0.86891500  0.36648800  1.0
  O  O37  1  0.38780900  0.38796800  0.38530300  1.0
  O  O38  1  0.38448700  0.11574500  0.10256000  1.0
  O  O39  1  0.38070300  0.89708600  0.88365000  1.0
  O  O40  1  0.61907700  0.39806800  0.61616800  1.0
  O  O41  1  0.61528900  0.61737200  0.39740300  1.0
  O  O42  1  0.61126200  0.88697100  0.11487500  1.0
  O  O43  1  0.64706900  0.36864300  0.13430800  1.0
  O  O44  1  0.60204100  0.11574200  0.88105500  1.0
  O  O45  1  0.63725700  0.13924900  0.36464400  1.0
  O  O46  1  0.63309100  0.85165800  0.63041200  1.0
  O  O47  1  0.63247300  0.63311100  0.85183800  1.0
  O  O48  1  0.86777600  0.36689700  0.35186800  1.0
  O  O49  1  0.86681800  0.14825500  0.13071500  1.0
  O  O50  1  0.86275700  0.86092100  0.86442400  1.0
  O  O51  1  0.89783500  0.88430900  0.38102100  1.0
  O  O52  1  0.85321800  0.63156600  0.63439200  1.0
  O  O53  1  0.88874600  0.11304400  0.61492800  1.0
  O  O54  1  0.88478200  0.38276100  0.89756300  1.0
  O  O55  1  0.88109200  0.60206500  0.11599300  1.0

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