Li4Mn5Co3O16

High-Entropy Materials HEA

MP-ID: mp-768354 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn5Co3O16

MP-ID

mp-768354

Elements

Sites

Density

4.5547

g/cm³

Volume

268.05

Å³

Cell a

5.7391

Cell b

5.7391

Cell c

9.4087

α Angle

89.16

β Angle

89.16

γ Angle

59.89

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
18.87	4.7037	100.0	(0,0,0,2)
20.06	4.4269	23.3	(1,1,-2,1)
20.15	4.4061	43.8	(1,0,-1,1)
20.30	4.3756	50.7	(1,0,-1,-1)
20.34	4.3656	22.8	(1,1,-2,-1)
25.85	3.4461	8.2	(1,1,-2,2)
25.99	3.4290	15.0	(1,0,-1,2)
26.21	3.4003	13.2	(1,0,-1,-2)
26.30	3.3886	8.0	(1,1,-2,-2)
33.53	2.6728	9.9	(1,1,-2,3)
33.68	2.6614	17.2	(1,0,-1,3)
33.94	2.6412	15.8	(1,0,-1,-3)
34.06	2.6324	7.8	(1,1,-2,-3)
36.13	2.4861	5.9	(2,2,-4,0)
36.19	2.4824	14.9	(2,0,-2,0)
36.44	2.4655	26.8	(2,1,-3,2)
36.73	2.4468	23.5	(1,-1,0,2)
36.93	2.4337	23.8	(2,1,-3,-2)
37.25	2.4136	12.5	(2,2,-4,1)
37.39	2.4052	23.4	(2,0,-2,1)
37.55	2.3952	25.7	(2,0,-2,-1)
37.58	2.3936	14.3	(2,2,-4,-1)
38.27	2.3518	9.7	(0,0,0,4)
40.77	2.2134	8.4	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.84289

eV/atom

Energy/atom

-7.34337

eV/atom

Energy above Hull

0.0402

eV/atom

Uncorrected Energy

-6.4774

eV/atom

Volume/atom

9.57

Å³

c/a Ratio

1.6394

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059690

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

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

0.8303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0150

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfxl aaaefwpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768354

Reference Citation

The crystal structure and related material properties of Li4Mn5Co3O16 were obtained from the Materials Project database (MP-ID: mp-768354, 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_Li4Mn5Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73908109
_cell_length_b   5.73908109
_cell_length_c   9.40871078
_cell_angle_alpha   89.16280489
_cell_angle_beta   89.16280489
_cell_angle_gamma   59.89405140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn5Co3O16
_chemical_formula_sum   'Li4 Mn5 Co3 O16'
_cell_volume   268.05201148
_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  0.33304200  0.33304200  0.09827100  1.0
  Li  Li1  1  0.99351100  0.99351100  0.00062100  1.0
  Li  Li2  1  0.99285000  0.99285000  0.50718400  1.0
  Li  Li3  1  0.66832200  0.66832200  0.60842700  1.0
  Mn  Mn4  1  0.33765500  0.33765500  0.51604100  1.0
  Mn  Mn5  1  0.17209700  0.17209700  0.78602900  1.0
  Mn  Mn6  1  0.66864600  0.66864600  0.00907600  1.0
  Mn  Mn7  1  0.83065000  0.33219900  0.28456400  1.0
  Mn  Mn8  1  0.33219900  0.83065000  0.28456400  1.0
  Co  Co9  1  0.66017200  0.17448900  0.78809900  1.0
  Co  Co10  1  0.17448900  0.66017200  0.78809900  1.0
  Co  Co11  1  0.82787800  0.82787800  0.28404700  1.0
  O  O12  1  0.67609000  0.15840900  0.39601200  1.0
  O  O13  1  0.48949200  0.48949200  0.67478900  1.0
  O  O14  1  0.33301200  0.33301200  0.89154000  1.0
  O  O15  1  0.00292700  0.00292700  0.69450900  1.0
  O  O16  1  0.99713600  0.99713600  0.18743000  1.0
  O  O17  1  0.15840900  0.67609000  0.39601200  1.0
  O  O18  1  0.48466700  0.04301100  0.66262800  1.0
  O  O19  1  0.04301100  0.48466700  0.66262800  1.0
  O  O20  1  0.83415100  0.83415100  0.90196700  1.0
  O  O21  1  0.15501200  0.15501200  0.39161600  1.0
  O  O22  1  0.95959100  0.51832800  0.15956400  1.0
  O  O23  1  0.51832800  0.95959100  0.15956400  1.0
  O  O24  1  0.66244700  0.66244700  0.39081700  1.0
  O  O25  1  0.83816900  0.32744100  0.90370100  1.0
  O  O26  1  0.51799100  0.51799100  0.15978500  1.0
  O  O27  1  0.32744100  0.83816900  0.90370100  1.0

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