Li5Fe2Co3O10

High-Entropy Materials HEA

MP-ID: mp-769566 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li5Fe2Co3O10

MP-ID

mp-769566

Elements

Sites

Density

4.7124

g/cm³

Volume

340.53

Å³

Cell a

2.8744

Cell b

5.0463

Cell c

23.5465

α Angle

85.59

β Angle

90.00

γ Angle

90.00

Space Group

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
3.76	23.4767	2.2	(0,0,1)
18.65	4.7589	100.0	(0,1,2)
36.62	2.4541	12.9	(0,1,-8)
36.66	2.4515	26.4	(1,0,5)
37.81	2.3794	5.2	(0,2,4)
38.27	2.3520	9.1	(1,1,-3)
38.34	2.3477	4.5	(0,0,10)
44.28	2.0457	23.7	(0,2,-6)
44.41	2.0399	47.4	(1,1,7)
48.47	1.8782	8.6	(1,2,-1)
48.62	1.8727	4.2	(0,1,12)
58.15	1.5863	1.9	(0,3,6)
58.38	1.5808	4.6	(0,3,-4)
58.57	1.5761	9.2	(1,2,9)
64.15	1.4518	12.8	(1,3,1)
64.35	1.4477	6.1	(0,2,14)
64.88	1.4373	12.4	(1,1,-13)
64.88	1.4372	6.6	(2,0,0)
68.08	1.3772	4.4	(1,2,-11)
68.16	1.3758	4.6	(2,1,2)
68.23	1.3746	4.3	(1,0,15)
76.87	1.2402	2.5	(2,1,-8)
76.91	1.2396	1.2	(0,1,-18)
77.08	1.2374	1.8	(1,3,11)

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Energy Properties

Formation Energy/atom

-1.80536

eV/atom

Energy/atom

-6.67359

eV/atom

Energy above Hull

0.0200

eV/atom

Uncorrected Energy

-5.8588

eV/atom

Volume/atom

8.51

Å³

c/a Ratio

8.1919

Electronic Properties

Metallic

Metal

Band Gap

0.000

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058740

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

0.8850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0569

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrqnl aaaeavyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769566

Reference Citation

The crystal structure and related material properties of Li5Fe2Co3O10 were obtained from the Materials Project database (MP-ID: mp-769566, 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_Li5Fe2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87435800
_cell_length_b   5.04628900
_cell_length_c   23.54650144
_cell_angle_alpha   85.58856303
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe2Co3O10
_chemical_formula_sum   'Li10 Fe4 Co6 O20'
_cell_volume   340.52642811
_cell_formula_units_Z   2
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  0.50000000  0.19909700  0.89918400  1.0
  Li  Li1  1  0.00000000  0.40000700  0.80012000  1.0
  Li  Li2  1  0.50000000  0.59983500  0.70068600  1.0
  Li  Li3  1  0.00000000  0.80169400  0.60121800  1.0
  Li  Li4  1  0.50000000  0.00057800  0.50073300  1.0
  Li  Li5  1  0.00000000  0.20110200  0.40055800  1.0
  Li  Li6  1  0.50000000  0.40047800  0.30039600  1.0
  Li  Li7  1  0.00000000  0.59992200  0.19973900  1.0
  Li  Li8  1  0.50000000  0.79988700  0.09911200  1.0
  Li  Li9  1  0.00000000  0.99806500  0.99826500  1.0
  Fe  Fe10  1  0.00000000  0.49854500  0.50215700  1.0
  Fe  Fe11  1  0.00000000  0.89391800  0.30368600  1.0
  Fe  Fe12  1  0.50000000  0.10032100  0.19958200  1.0
  Fe  Fe13  1  0.00000000  0.30626900  0.09541600  1.0
  Co  Co14  1  0.00000000  0.70082100  0.89810300  1.0
  Co  Co15  1  0.50000000  0.90050000  0.79961100  1.0
  Co  Co16  1  0.00000000  0.09987500  0.70056500  1.0
  Co  Co17  1  0.50000000  0.29832000  0.60160100  1.0
  Co  Co18  1  0.50000000  0.69624000  0.40321800  1.0
  Co  Co19  1  0.50000000  0.50492600  0.99607100  1.0
  O  O20  1  0.00000000  0.38275900  0.94954600  1.0
  O  O21  1  0.50000000  0.82052700  0.94510600  1.0
  O  O22  1  0.00000000  0.02040800  0.84711200  1.0
  O  O23  1  0.50000000  0.58012700  0.85101600  1.0
  O  O24  1  0.00000000  0.78051400  0.75224900  1.0
  O  O25  1  0.50000000  0.21962500  0.74806200  1.0
  O  O26  1  0.00000000  0.41870700  0.64883300  1.0
  O  O27  1  0.00000000  0.17504100  0.55426300  1.0
  O  O28  1  0.50000000  0.98018400  0.65310700  1.0
  O  O29  1  0.50000000  0.62090400  0.55035900  1.0
  O  O30  1  0.50000000  0.37788600  0.45391200  1.0
  O  O31  1  0.00000000  0.82081000  0.44962300  1.0
  O  O32  1  0.00000000  0.56479600  0.35679100  1.0
  O  O33  1  0.50000000  0.02772400  0.35368200  1.0
  O  O34  1  0.00000000  0.23639100  0.25038800  1.0
  O  O35  1  0.50000000  0.76066500  0.25220900  1.0
  O  O36  1  0.00000000  0.96419100  0.14884000  1.0
  O  O37  1  0.50000000  0.43953200  0.14689000  1.0
  O  O38  1  0.50000000  0.17228000  0.04545900  1.0
  O  O39  1  0.00000000  0.63652600  0.04253300  1.0

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