Li10Fe3Co7O20

High-Entropy Materials HEA

MP-ID: mp-760848 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li10Fe3Co7O20

MP-ID

mp-760848

Elements

Sites

Density

4.6991

g/cm³

Volume

342.58

Å³

Cell a

2.8795

Cell b

5.8190

Cell c

20.5960

α Angle

83.07

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
4.32	20.4456	1.1	(0,0,1)
18.53	4.7878	100.0	(0,1,-2)
36.61	2.4546	26.1	(1,1,3)
36.70	2.4490	13.0	(0,1,8)
37.57	2.3939	5.3	(0,2,-4)
38.23	2.3543	9.1	(1,0,5)
38.35	2.3474	4.5	(0,2,6)
44.26	2.0464	47.4	(1,2,1)
44.30	2.0446	23.2	(0,0,10)
48.34	1.8828	8.7	(1,1,-7)
48.47	1.8782	4.2	(0,3,4)
57.77	1.5960	1.9	(0,3,-6)
58.27	1.5834	9.4	(1,3,-1)
58.28	1.5832	4.5	(0,1,-12)
63.89	1.4571	12.7	(1,2,-9)
64.02	1.4544	6.2	(0,4,2)
64.75	1.4398	6.5	(2,0,0)
64.94	1.4359	12.4	(1,2,11)
67.99	1.3788	4.6	(2,1,-2)
68.16	1.3758	4.3	(1,1,13)
68.21	1.3750	4.5	(1,3,9)
76.59	1.2440	1.8	(1,4,-3)
76.80	1.2412	2.5	(2,1,8)
77.05	1.2377	1.2	(0,3,14)

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Energy Properties

Formation Energy/atom

-1.79194

eV/atom

Energy/atom

-6.62675

eV/atom

Energy above Hull

0.0135

eV/atom

Uncorrected Energy

-5.8274

eV/atom

Volume/atom

8.56

Å³

c/a Ratio

7.1526

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043790

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

1.1924

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9139

J/mol·K

Ω Parameter

0.7109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0562

smaller = more stable mixing

VEC

4.425

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.173

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8602

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabuatb aaadrqka aaaeaucw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760848

Reference Citation

The crystal structure and related material properties of Li10Fe3Co7O20 were obtained from the Materials Project database (MP-ID: mp-760848, 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_Li10Fe3Co7O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87950200
_cell_length_b   5.81899400
_cell_length_c   20.59599514
_cell_angle_alpha   83.07126762
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Fe3Co7O20
_chemical_formula_sum   'Li10 Fe3 Co7 O20'
_cell_volume   342.58218226
_cell_formula_units_Z   1
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  0.00000000  0.30156800  0.90146200  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.69843200  0.09853800  1.0
  Li  Li3  1  0.50000000  0.90169500  0.19567200  1.0
  Li  Li4  1  0.00000000  0.09804700  0.29872700  1.0
  Li  Li5  1  0.50000000  0.29957700  0.39906300  1.0
  Li  Li6  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li7  1  0.50000000  0.70042300  0.60093700  1.0
  Li  Li8  1  0.00000000  0.90195300  0.70127300  1.0
  Li  Li9  1  0.50000000  0.09830500  0.80432800  1.0
  Fe  Fe10  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe11  1  0.00000000  0.59812300  0.29727400  1.0
  Fe  Fe12  1  0.00000000  0.40187700  0.70272600  1.0
  Co  Co13  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co14  1  0.00000000  0.19788100  0.09818800  1.0
  Co  Co15  1  0.50000000  0.39551000  0.19664500  1.0
  Co  Co16  1  0.50000000  0.79939600  0.39877600  1.0
  Co  Co17  1  0.50000000  0.20060400  0.60122400  1.0
  Co  Co18  1  0.50000000  0.60449000  0.80335500  1.0
  Co  Co19  1  0.00000000  0.80211900  0.90181200  1.0
  O  O20  1  0.50000000  0.02584100  0.90561200  1.0
  O  O21  1  0.00000000  0.77635900  0.99623600  1.0
  O  O22  1  0.00000000  0.22364100  0.00376400  1.0
  O  O23  1  0.50000000  0.41998600  0.10252100  1.0
  O  O24  1  0.50000000  0.97415900  0.09438800  1.0
  O  O25  1  0.00000000  0.62389400  0.19798100  1.0
  O  O26  1  0.00000000  0.17313700  0.19270100  1.0
  O  O27  1  0.50000000  0.35741800  0.29311300  1.0
  O  O28  1  0.50000000  0.83897600  0.30258600  1.0
  O  O29  1  0.00000000  0.57283800  0.39705000  1.0
  O  O30  1  0.00000000  0.02635500  0.40064800  1.0
  O  O31  1  0.50000000  0.75961600  0.49498600  1.0
  O  O32  1  0.50000000  0.24038400  0.50501400  1.0
  O  O33  1  0.00000000  0.42716200  0.60295000  1.0
  O  O34  1  0.00000000  0.97364500  0.59935200  1.0
  O  O35  1  0.50000000  0.16102400  0.69741400  1.0
  O  O36  1  0.50000000  0.64258200  0.70688700  1.0
  O  O37  1  0.00000000  0.37610600  0.80201900  1.0
  O  O38  1  0.00000000  0.82686300  0.80729900  1.0
  O  O39  1  0.50000000  0.58001400  0.89747900  1.0

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