Li6Fe3Co7O20

High-Entropy Materials HEA

MP-ID: mp-759810 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li6Fe3Co7O20

MP-ID

mp-759810

Elements

Sites

Density

4.4758

g/cm³

Volume

349.38

Å³

Cell a

20.7044

Cell b

2.8761

Cell c

5.8963

α Angle

90.00

β Angle

84.30

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
18.13	4.8935	100.0	(2,0,-1)
36.64	2.4528	22.1	(3,1,1)
36.69	2.4493	10.7	(8,0,1)
36.73	2.4467	4.5	(4,0,-2)
38.16	2.3584	6.6	(5,1,0)
38.32	2.3486	3.2	(6,0,2)
43.95	2.0602	17.6	(10,0,0)
44.00	2.0578	35.6	(1,1,2)
47.87	1.9004	6.4	(7,1,-1)
48.10	1.8918	3.3	(4,0,3)
56.41	1.6312	1.3	(6,0,-3)
57.40	1.6053	4.9	(12,0,-1)
57.53	1.6021	9.4	(1,1,-3)
62.86	1.4784	9.3	(9,1,-2)
63.13	1.4727	4.3	(2,0,4)
64.84	1.4380	5.0	(0,2,0)
65.02	1.4344	8.9	(11,1,2)
67.94	1.3797	4.3	(2,2,-1)
68.04	1.3778	4.3	(13,1,1)
68.20	1.3752	4.0	(9,1,3)
75.22	1.2633	1.6	(3,1,-4)
76.87	1.2401	2.1	(8,2,1)
76.90	1.2398	1.2	(4,2,-2)
76.93	1.2394	1.2	(15,1,0)

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Energy Properties

Formation Energy/atom

-1.59580

eV/atom

Energy/atom

-6.75571

eV/atom

Energy above Hull

0.0334

eV/atom

Uncorrected Energy

-5.8675

eV/atom

Volume/atom

9.70

Å³

c/a Ratio

0.2848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1507

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5667

J/mol·K

Ω Parameter

0.9453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.085%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9897

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8300

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabtwnn aaadrpyp aaaeamzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759810

Reference Citation

The crystal structure and related material properties of Li6Fe3Co7O20 were obtained from the Materials Project database (MP-ID: mp-759810, 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_Li6Fe3Co7O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.70436916
_cell_length_b   2.87608700
_cell_length_c   5.89634043
_cell_angle_alpha   90.00000000
_cell_angle_beta   84.29930674
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Fe3Co7O20
_chemical_formula_sum   'Li6 Fe3 Co7 O20'
_cell_volume   349.37625231
_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  0.10000000  0.50000000  0.20000000  1.0
  Li  Li1  1  0.28539900  0.50000000  0.55677500  1.0
  Li  Li2  1  0.40398100  0.00000000  0.80079000  1.0
  Li  Li3  1  0.60000000  0.00000000  0.20000000  1.0
  Li  Li4  1  0.79601900  0.00000000  0.59921000  1.0
  Li  Li5  1  0.91460100  0.50000000  0.84322500  1.0
  Fe  Fe6  1  0.40037800  0.00000000  0.27889200  1.0
  Fe  Fe7  1  0.60000000  0.00000000  0.70000000  1.0
  Fe  Fe8  1  0.79962200  0.00000000  0.12110800  1.0
  Co  Co9  1  0.00177300  0.00000000  0.50183200  1.0
  Co  Co10  1  0.10000000  0.50000000  0.70000000  1.0
  Co  Co11  1  0.19822700  0.00000000  0.89816800  1.0
  Co  Co12  1  0.29579100  0.50000000  0.09344200  1.0
  Co  Co13  1  0.49908800  0.50000000  0.49655600  1.0
  Co  Co14  1  0.70091200  0.50000000  0.90344400  1.0
  Co  Co15  1  0.90420900  0.50000000  0.30655800  1.0
  O  O16  1  0.00732200  0.50000000  0.70926800  1.0
  O  O17  1  0.09264100  0.00000000  0.48278300  1.0
  O  O18  1  0.10735900  0.00000000  0.91721700  1.0
  O  O19  1  0.20255400  0.50000000  0.10541800  1.0
  O  O20  1  0.19267800  0.50000000  0.69073200  1.0
  O  O21  1  0.30224200  0.00000000  0.31429100  1.0
  O  O22  1  0.28975200  0.00000000  0.87512600  1.0
  O  O23  1  0.38939300  0.50000000  0.04964800  1.0
  O  O24  1  0.40698300  0.50000000  0.52262000  1.0
  O  O25  1  0.49851900  0.00000000  0.28777700  1.0
  O  O26  1  0.50118000  0.00000000  0.70620000  1.0
  O  O27  1  0.59046700  0.50000000  0.46635400  1.0
  O  O28  1  0.60953300  0.50000000  0.93364600  1.0
  O  O29  1  0.70148100  0.00000000  0.11222300  1.0
  O  O30  1  0.69882000  0.00000000  0.69380000  1.0
  O  O31  1  0.81060700  0.50000000  0.35035200  1.0
  O  O32  1  0.79301700  0.50000000  0.87738000  1.0
  O  O33  1  0.89775800  0.00000000  0.08570900  1.0
  O  O34  1  0.91024800  0.00000000  0.52487400  1.0
  O  O35  1  0.99744600  0.50000000  0.29458200  1.0

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