Li4Co5Ni3O16

High-Entropy Materials HEA

MP-ID: mp-772632 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Co5Ni3O16

MP-ID

mp-772632

Elements

Sites

Density

5.0255

g/cm³

Volume

249.31

Å³

Cell a

5.6238

Cell b

5.6238

Cell c

9.0971

α Angle

89.84

β Angle

89.84

γ Angle

60.05

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
19.52	4.5485	100.0	(0,0,0,2)
20.66	4.2987	30.9	(1,1,-2,1)
20.66	4.2985	56.3	(1,0,-1,1)
20.69	4.2926	54.2	(1,0,-1,-1)
20.72	4.2869	26.1	(1,1,-2,-1)
26.78	3.3293	8.5	(1,1,-2,2)
26.79	3.3279	16.9	(1,0,-1,2)
26.83	3.3224	17.1	(1,0,-1,-2)
26.87	3.3183	8.3	(1,1,-2,-2)
34.80	2.5778	9.3	(1,1,-2,3)
34.82	2.5765	18.4	(1,0,-1,3)
34.87	2.5727	17.9	(1,0,-1,-3)
34.91	2.5702	9.4	(1,1,-2,-3)
36.89	2.4365	17.2	(2,0,-2,0)
36.92	2.4345	8.4	(2,2,-4,0)
37.56	2.3948	27.9	(2,1,-3,2)
37.58	2.3932	27.3	(1,-1,0,2)
37.66	2.3887	27.9	(2,1,-3,-2)
38.22	2.3545	29.3	(2,0,-2,1)
38.24	2.3537	14.5	(2,2,-4,1)
38.26	2.3526	30.5	(2,0,-2,-1)
38.30	2.3498	15.7	(2,2,-4,-1)
39.63	2.2743	13.2	(0,0,0,4)
42.04	2.1494	8.2	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.30871

eV/atom

Energy/atom

-6.30194

eV/atom

Energy above Hull

0.0955

eV/atom

Uncorrected Energy

-5.3446

eV/atom

Volume/atom

8.90

Å³

c/a Ratio

1.6176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7832

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011160

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

1.0035

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9589

smaller = more stable mixing

VEC

5.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhqe aaaebzhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772632

Reference Citation

The crystal structure and related material properties of Li4Co5Ni3O16 were obtained from the Materials Project database (MP-ID: mp-772632, 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_Li4Co5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62381927
_cell_length_b   5.62381927
_cell_length_c   9.09708690
_cell_angle_alpha   89.83570231
_cell_angle_beta   89.83570231
_cell_angle_gamma   60.05443702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co5Ni3O16
_chemical_formula_sum   'Li4 Co5 Ni3 O16'
_cell_volume   249.30516267
_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  0.66570600  0.66570600  0.89584600  1.0
  Li  Li1  1  0.99834800  0.99834800  0.99807100  1.0
  Li  Li2  1  0.00087300  0.00087300  0.49588500  1.0
  Li  Li3  1  0.33406700  0.33406700  0.39561900  1.0
  Co  Co4  1  0.82734800  0.33841600  0.21470900  1.0
  Co  Co5  1  0.66277600  0.66277600  0.48505800  1.0
  Co  Co6  1  0.33841600  0.82734800  0.21470900  1.0
  Co  Co7  1  0.16834600  0.16834600  0.71443600  1.0
  Co  Co8  1  0.33017800  0.33017800  0.98357600  1.0
  Ni  Ni9  1  0.82809900  0.82809900  0.21406500  1.0
  Ni  Ni10  1  0.66045200  0.16696500  0.71433500  1.0
  Ni  Ni11  1  0.16696500  0.66045200  0.71433500  1.0
  O  O12  1  0.83469100  0.32318000  0.59837000  1.0
  O  O13  1  0.52012300  0.52012300  0.33847900  1.0
  O  O14  1  0.66720700  0.66720700  0.10966500  1.0
  O  O15  1  0.99578600  0.99578600  0.30623000  1.0
  O  O16  1  0.99626300  0.99626300  0.80694400  1.0
  O  O17  1  0.32318000  0.83469100  0.59837000  1.0
  O  O18  1  0.95814600  0.51870800  0.34067900  1.0
  O  O19  1  0.51870800  0.95814600  0.34067900  1.0
  O  O20  1  0.16327500  0.16327500  0.10349300  1.0
  O  O21  1  0.83605300  0.83605300  0.59862100  1.0
  O  O22  1  0.48032200  0.03801700  0.83995600  1.0
  O  O23  1  0.03801700  0.48032200  0.83995600  1.0
  O  O24  1  0.33384300  0.33384300  0.61209700  1.0
  O  O25  1  0.67271700  0.15919200  0.09757900  1.0
  O  O26  1  0.47712700  0.47712700  0.83996100  1.0
  O  O27  1  0.15919200  0.67271700  0.09757900  1.0

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