Li4Mn2Co3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-776416 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn2Co3Ni3O16

MP-ID

mp-776416

Elements

Sites

Density

4.8499

g/cm³

Volume

255.60

Å³

Cell a

5.6944

Cell b

5.6603

Cell c

9.1371

α Angle

90.01

β Angle

90.78

γ Angle

119.77

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
19.43	4.5680	100.0	(0,0,2)
20.29	4.3757	23.5	(1,0,-1)
20.46	4.3413	24.1	(0,1,-1)
20.47	4.3396	24.2	(1,-1,-1)
20.57	4.3185	23.5	(1,0,1)
20.59	4.3128	24.3	(0,1,1)
20.60	4.3117	24.2	(1,-1,1)
26.36	3.3811	7.9	(1,0,-2)
26.54	3.3586	7.1	(0,1,-2)
26.55	3.3577	7.1	(1,-1,-2)
26.75	3.3323	6.7	(0,1,2)
26.76	3.3319	6.7	(1,-1,2)
26.78	3.3285	6.6	(1,0,2)
34.35	2.6110	9.3	(1,0,-3)
34.53	2.5976	8.7	(0,1,-3)
34.54	2.5971	8.6	(1,-1,-3)
34.78	2.5793	8.6	(0,1,3)
34.78	2.5792	8.6	(1,-1,3)
34.85	2.5746	8.6	(1,0,3)
36.36	2.4710	7.6	(2,0,0)
36.58	2.4565	7.6	(0,2,0)
36.60	2.4554	7.6	(2,-2,0)
36.97	2.4317	11.1	(1,1,-2)
36.98	2.4309	11.1	(2,-1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.48523

eV/atom

Energy/atom

-6.62337

eV/atom

Energy above Hull

0.0928

eV/atom

Uncorrected Energy

-5.6639

eV/atom

Volume/atom

9.13

Å³

c/a Ratio

1.6046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043040

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

1.1828

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9813

smaller = more stable mixing

VEC

4.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecswi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776416

Reference Citation

The crystal structure and related material properties of Li4Mn2Co3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-776416, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Mn2Co3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69437258
_cell_length_b   5.66031604
_cell_length_c   9.13704890
_cell_angle_alpha   90.00578124
_cell_angle_beta   90.77873724
_cell_angle_gamma   119.77392821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Co3Ni3O16
_chemical_formula_sum   'Li4 Mn2 Co3 Ni3 O16'
_cell_volume   255.59617077
_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  0.32523600  0.66249000  0.89582000  1.0
  Li  Li1  1  0.00163700  0.00045300  0.99588600  1.0
  Li  Li2  1  0.00613200  0.00318600  0.49679400  1.0
  Li  Li3  1  0.67002000  0.33489200  0.39487700  1.0
  Mn  Mn4  1  0.33570900  0.66775800  0.48887400  1.0
  Mn  Mn5  1  0.66046300  0.32998700  0.99074000  1.0
  Co  Co6  1  0.17004400  0.83027400  0.21408600  1.0
  Co  Co7  1  0.17011300  0.33979600  0.21415300  1.0
  Co  Co8  1  0.34246000  0.17125500  0.71515800  1.0
  Ni  Ni9  1  0.66088800  0.83055100  0.21382000  1.0
  Ni  Ni10  1  0.82882800  0.65989100  0.71359600  1.0
  Ni  Ni11  1  0.82860300  0.16882300  0.71359600  1.0
  O  O12  1  0.17453800  0.83582200  0.59642200  1.0
  O  O13  1  0.04280300  0.52157900  0.33821100  1.0
  O  O14  1  0.32990900  0.66489300  0.11225700  1.0
  O  O15  1  0.00333300  0.00180200  0.30487300  1.0
  O  O16  1  0.00567900  0.00295700  0.80338600  1.0
  O  O17  1  0.17493100  0.33949100  0.59636400  1.0
  O  O18  1  0.47907800  0.95879600  0.33981500  1.0
  O  O19  1  0.47946100  0.52074500  0.33986900  1.0
  O  O20  1  0.33398600  0.16699000  0.10032800  1.0
  O  O21  1  0.67357600  0.83703600  0.59363700  1.0
  O  O22  1  0.51249800  0.47461700  0.84318300  1.0
  O  O23  1  0.51221400  0.03759300  0.84333300  1.0
  O  O24  1  0.65847600  0.32923700  0.61290200  1.0
  O  O25  1  0.83394000  0.66917300  0.09621400  1.0
  O  O26  1  0.95133500  0.47547000  0.84343100  1.0
  O  O27  1  0.83411000  0.16474400  0.09621800  1.0

Get direct link