Li2Fe3CoO8

High-Entropy Materials HEA

MP-ID: mp-762595 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li2Fe3CoO8

MP-ID

mp-762595

Elements

Sites

Density

4.2926

g/cm³

Volume

569.96

Å³

Cell a

8.2513

Cell b

8.3469

Cell c

8.2755

α Angle

90.01

β Angle

89.98

γ Angle

89.94

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
15.07	5.8773	28.0	(0,1,-1)
15.08	5.8762	28.2	(0,1,1)
15.09	5.8711	29.8	(1,1,0)
15.11	5.8650	27.4	(1,-1,0)
15.16	5.8440	25.7	(1,0,1)
15.17	5.8422	29.9	(1,0,-1)
18.53	4.7887	88.7	(1,1,1)
18.53	4.7882	89.8	(1,1,-1)
18.54	4.7859	89.6	(1,-1,1)
18.55	4.7843	85.1	(1,-1,-1)
21.29	4.1734	50.7	(0,2,0)
21.48	4.1378	48.9	(0,0,2)
21.54	4.1257	48.2	(2,0,0)
23.88	3.7267	16.6	(0,2,-1)
23.88	3.7261	15.5	(0,2,1)
23.88	3.7257	17.2	(1,2,0)
23.90	3.7226	17.3	(1,-2,0)
24.00	3.7075	18.0	(0,1,-2)
24.01	3.7070	16.8	(0,1,2)
24.05	3.7001	16.6	(2,1,0)
24.06	3.6992	15.7	(1,0,2)
24.06	3.6983	15.9	(1,0,-2)
24.07	3.6970	15.3	(2,-1,0)
24.10	3.6927	17.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.54542

eV/atom

Energy/atom

-6.97006

eV/atom

Energy above Hull

0.1319

eV/atom

Uncorrected Energy

-5.9771

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.0029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

59.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.105270

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 (2)

aaabywfa aaaedtro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762595

Reference Citation

The crystal structure and related material properties of Li2Fe3CoO8 were obtained from the Materials Project database (MP-ID: mp-762595, 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_Li2Fe3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25131723
_cell_length_b   8.34687315
_cell_length_c   8.27553014
_cell_angle_alpha   90.01045730
_cell_angle_beta   89.98214901
_cell_angle_gamma   89.94027391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3CoO8
_chemical_formula_sum   'Li8 Fe12 Co4 O32'
_cell_volume   569.95774358
_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  0.12214100  0.87798300  0.37677400  1.0
  Li  Li1  1  0.25077700  0.75214900  0.74804500  1.0
  Li  Li2  1  0.24896600  0.24860200  0.24712000  1.0
  Li  Li3  1  0.37744000  0.12227600  0.87845900  1.0
  Li  Li4  1  0.62291300  0.62280800  0.62270000  1.0
  Li  Li5  1  0.75207300  0.74887700  0.25231900  1.0
  Li  Li6  1  0.74856400  0.25124400  0.75133800  1.0
  Li  Li7  1  0.87708200  0.37663900  0.12278300  1.0
  Fe  Fe8  1  0.12230600  0.62205500  0.12188600  1.0
  Fe  Fe9  1  0.12153400  0.37831500  0.87866600  1.0
  Fe  Fe10  1  0.12396800  0.12093300  0.62393100  1.0
  Fe  Fe11  1  0.37727500  0.87751500  0.12262400  1.0
  Fe  Fe12  1  0.37592200  0.62447400  0.37861200  1.0
  Fe  Fe13  1  0.37922400  0.37606500  0.62470400  1.0
  Fe  Fe14  1  0.62404800  0.87765500  0.87731900  1.0
  Fe  Fe15  1  0.62353900  0.12278300  0.12356000  1.0
  Fe  Fe16  1  0.62354000  0.37547900  0.37545900  1.0
  Fe  Fe17  1  0.87710500  0.62373200  0.87665600  1.0
  Fe  Fe18  1  0.87591000  0.87729200  0.62332600  1.0
  Fe  Fe19  1  0.87629100  0.12295500  0.37668900  1.0
  Co  Co20  1  0.99850000  0.49969600  0.49843900  1.0
  Co  Co21  1  0.50077000  0.49920800  0.00062000  1.0
  Co  Co22  1  0.49986900  0.99995500  0.50072400  1.0
  Co  Co23  1  0.00051900  0.00026000  0.00120000  1.0
  O  O24  1  0.10175300  0.12643600  0.38826800  1.0
  O  O25  1  0.10490000  0.89170800  0.62759500  1.0
  O  O26  1  0.11394400  0.61098800  0.88732700  1.0
  O  O27  1  0.12713600  0.39578100  0.10496400  1.0
  O  O28  1  0.12129900  0.14738200  0.86377600  1.0
  O  O29  1  0.13396000  0.36422000  0.63970700  1.0
  O  O30  1  0.13561700  0.62271800  0.35421000  1.0
  O  O31  1  0.14440100  0.85816600  0.12214600  1.0
  O  O32  1  0.36039200  0.13949600  0.62392800  1.0
  O  O33  1  0.35723100  0.37701800  0.86268700  1.0
  O  O34  1  0.36143200  0.63826800  0.13649300  1.0
  O  O35  1  0.37892200  0.86023600  0.35687500  1.0
  O  O36  1  0.37200800  0.61124900  0.60441700  1.0
  O  O37  1  0.38865300  0.38264100  0.38097200  1.0
  O  O38  1  0.39514700  0.10290000  0.12753800  1.0
  O  O39  1  0.39562800  0.87343800  0.89493100  1.0
  O  O40  1  0.61030900  0.37395300  0.60450200  1.0
  O  O41  1  0.61089600  0.60031700  0.37241500  1.0
  O  O42  1  0.61430100  0.88900900  0.11235300  1.0
  O  O43  1  0.62795600  0.10354200  0.89544300  1.0
  O  O44  1  0.62220000  0.35417000  0.14106400  1.0
  O  O45  1  0.63830800  0.13832500  0.36272300  1.0
  O  O46  1  0.64134500  0.87732700  0.64434600  1.0
  O  O47  1  0.64380500  0.64262700  0.87876000  1.0
  O  O48  1  0.85672600  0.35874500  0.37616400  1.0
  O  O49  1  0.85875300  0.12369800  0.14287900  1.0
  O  O50  1  0.86296300  0.86045200  0.86325800  1.0
  O  O51  1  0.87808900  0.64579100  0.64195600  1.0
  O  O52  1  0.87171000  0.89593600  0.39579800  1.0
  O  O53  1  0.88016300  0.11146100  0.61045700  1.0
  O  O54  1  0.89401200  0.39721000  0.87282200  1.0
  O  O55  1  0.89576800  0.62591600  0.10535000  1.0

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