Li4Mn3Fe2Co3O16

High-Entropy Materials HEA

MP-ID: mp-774451 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Fe2Co3O16

MP-ID

mp-774451

Elements

Sites

Density

4.5080

g/cm³

Volume

271.50

Å³

Cell a

5.7473

Cell b

5.7735

Cell c

9.4475

α Angle

89.96

β Angle

90.03

γ Angle

120.00

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
18.79	4.7238	100.0	(0,0,2)
20.09	4.4203	20.9	(0,1,1)
20.10	4.4185	23.0	(0,1,-1)
20.12	4.4127	21.9	(1,-1,-1)
20.14	4.4099	22.9	(1,-1,1)
20.16	4.4042	24.1	(1,0,-1)
20.17	4.4032	21.3	(1,0,1)
25.94	3.4346	7.5	(0,1,2)
25.96	3.4329	6.9	(0,1,-2)
25.97	3.4313	7.0	(1,-1,-2)
25.99	3.4287	7.5	(1,-1,2)
26.00	3.4269	7.3	(1,0,-2)
26.01	3.4260	7.5	(1,0,2)
33.63	2.6653	9.0	(0,1,3)
33.64	2.6641	8.7	(0,1,-3)
33.64	2.6639	9.0	(1,-1,-3)
33.67	2.6620	9.1	(1,-1,3)
33.67	2.6616	9.0	(1,0,-3)
33.68	2.6610	9.6	(1,0,3)
35.92	2.5001	7.2	(0,2,0)
36.01	2.4942	6.7	(2,-2,0)
36.09	2.4888	6.9	(2,0,0)
36.47	2.4640	12.2	(1,-2,-2)
36.49	2.4624	12.7	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.74250

eV/atom

Energy/atom

-7.19355

eV/atom

Energy above Hull

0.0711

eV/atom

Uncorrected Energy

-6.2856

eV/atom

Volume/atom

9.70

Å³

c/a Ratio

1.6438

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029470

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.2944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.103%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9971

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujtw aaadwrzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774451

Reference Citation

The crystal structure and related material properties of Li4Mn3Fe2Co3O16 were obtained from the Materials Project database (MP-ID: mp-774451, 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_Li4Mn3Fe2Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74732693
_cell_length_b   5.77345869
_cell_length_c   9.44751379
_cell_angle_alpha   89.95776834
_cell_angle_beta   90.03437241
_cell_angle_gamma   119.99565049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Fe2Co3O16
_chemical_formula_sum   'Li4 Mn3 Fe2 Co3 O16'
_cell_volume   271.49949793
_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  0.33486000  0.66804500  0.89263300  1.0
  Li  Li1  1  0.00509400  0.00041900  0.99815800  1.0
  Li  Li2  1  0.00989000  0.00618100  0.49656000  1.0
  Li  Li3  1  0.66524500  0.32965500  0.38835500  1.0
  Mn  Mn4  1  0.66099300  0.83002600  0.21520900  1.0
  Mn  Mn5  1  0.83029900  0.66209400  0.71488300  1.0
  Mn  Mn6  1  0.83047300  0.16936400  0.71511800  1.0
  Fe  Fe7  1  0.32680100  0.66518200  0.49094500  1.0
  Fe  Fe8  1  0.66231500  0.33505700  0.99376400  1.0
  Co  Co9  1  0.16892400  0.82954000  0.21424300  1.0
  Co  Co10  1  0.16864700  0.33683300  0.21311500  1.0
  Co  Co11  1  0.33980100  0.17044300  0.71444000  1.0
  O  O12  1  0.16001700  0.83607000  0.60203100  1.0
  O  O13  1  0.03644700  0.51338900  0.32856000  1.0
  O  O14  1  0.33261000  0.66598900  0.10876300  1.0
  O  O15  1  0.00143700  0.00016300  0.30913800  1.0
  O  O16  1  0.00111600  0.00050500  0.81107000  1.0
  O  O17  1  0.15972500  0.32489400  0.60185200  1.0
  O  O18  1  0.48117500  0.96226700  0.33555000  1.0
  O  O19  1  0.47731800  0.51279500  0.33298100  1.0
  O  O20  1  0.32009700  0.16516300  0.10750700  1.0
  O  O21  1  0.67698000  0.83891200  0.60176200  1.0
  O  O22  1  0.51756900  0.48254700  0.83529200  1.0
  O  O23  1  0.51882300  0.03626800  0.83659100  1.0
  O  O24  1  0.66776000  0.33466200  0.60721000  1.0
  O  O25  1  0.83714900  0.67740100  0.10250500  1.0
  O  O26  1  0.96572300  0.48294600  0.83487800  1.0
  O  O27  1  0.84271200  0.16349000  0.10472600  1.0

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