Li6Co3Ni5O16

High-Entropy Materials HEA

MP-ID: mp-760934 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li6Co3Ni5O16

MP-ID

mp-760934

Elements

Sites

Density

4.9367

g/cm³

Volume

258.30

Å³

Cell a

5.7213

Cell b

5.7334

Cell c

9.2551

α Angle

88.11

β Angle

91.55

γ Angle

121.64

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
19.19	4.6248	100.0	(0,0,2)
19.90	4.4614	34.7	(1,-1,-1)
20.39	4.3558	34.2	(0,1,1)
20.49	4.3351	28.2	(1,-1,1)
20.51	4.3299	33.4	(1,0,-1)
20.71	4.2893	29.3	(1,0,1)
20.77	4.2772	28.4	(0,1,-1)
25.79	3.4540	14.2	(1,-1,-2)
26.26	3.3943	9.9	(0,1,2)
26.42	3.3729	10.4	(1,0,-2)
26.71	3.3378	11.9	(1,-1,2)
26.73	3.3347	9.9	(1,0,2)
26.85	3.3204	10.5	(0,1,-2)
33.63	2.6652	12.8	(1,-1,-3)
34.05	2.6329	11.2	(0,1,3)
34.24	2.6186	10.7	(1,0,-3)
34.61	2.5917	11.0	(1,0,3)
34.71	2.5847	8.8	(1,-1,3)
34.76	2.5809	9.9	(0,1,-3)
35.94	2.4989	12.6	(2,-2,0)
36.35	2.4713	15.5	(1,-2,-2)
36.52	2.4606	15.6	(2,-1,-2)
36.84	2.4399	13.2	(0,2,0)
36.91	2.4352	12.2	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.40389

eV/atom

Energy/atom

-6.10129

eV/atom

Energy above Hull

0.0728

eV/atom

Uncorrected Energy

-5.1476

eV/atom

Volume/atom

8.61

Å³

c/a Ratio

1.6177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0122

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1860

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8607

J/mol·K

Ω Parameter

1.1259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.970%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0141

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8555

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbit aaadxdlf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760934

Reference Citation

The crystal structure and related material properties of Li6Co3Ni5O16 were obtained from the Materials Project database (MP-ID: mp-760934, 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_Li6Co3Ni5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72132869
_cell_length_b   5.73343348
_cell_length_c   9.25513616
_cell_angle_alpha   88.11243713
_cell_angle_beta   91.54672348
_cell_angle_gamma   121.64476753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Co3Ni5O16
_chemical_formula_sum   'Li6 Co3 Ni5 O16'
_cell_volume   258.29852375
_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  0.83054200  0.16948400  0.55000500  1.0
  Li  Li1  1  0.82719500  0.66536300  0.55411400  1.0
  Li  Li2  1  0.33491700  0.17216800  0.55415700  1.0
  Li  Li3  1  0.66005900  0.82699400  0.04893400  1.0
  Li  Li4  1  0.17272400  0.34113900  0.04994300  1.0
  Li  Li5  1  0.16854500  0.83023700  0.05298200  1.0
  Co  Co6  1  0.83462800  0.16750500  0.28899200  1.0
  Co  Co7  1  0.66359600  0.83030200  0.78439200  1.0
  Co  Co8  1  0.16846200  0.33166200  0.78737200  1.0
  Ni  Ni9  1  0.66983600  0.33239500  0.01128400  1.0
  Ni  Ni10  1  0.83099600  0.66338800  0.28503100  1.0
  Ni  Ni11  1  0.33599500  0.16889300  0.28551400  1.0
  Ni  Ni12  1  0.32717200  0.67376000  0.51414200  1.0
  Ni  Ni13  1  0.16882100  0.82984100  0.78573700  1.0
  O  O14  1  0.85187700  0.15961100  0.89234000  1.0
  O  O15  1  0.97201300  0.47062200  0.15715100  1.0
  O  O16  1  0.52964200  0.02850400  0.15531300  1.0
  O  O17  1  0.67257700  0.32792300  0.39731300  1.0
  O  O18  1  0.84236600  0.68440900  0.90294100  1.0
  O  O19  1  0.52017600  0.48003300  0.16092300  1.0
  O  O20  1  0.67162800  0.85082400  0.40304100  1.0
  O  O21  1  0.31633400  0.15990100  0.90054600  1.0
  O  O22  1  0.47917100  0.51292500  0.66947500  1.0
  O  O23  1  0.14554700  0.32691800  0.40232400  1.0
  O  O24  1  0.48885000  0.96854500  0.66523800  1.0
  O  O25  1  0.34327200  0.65430600  0.90039700  1.0
  O  O26  1  0.03342300  0.51193400  0.66459100  1.0
  O  O27  1  0.15095700  0.84802700  0.40415600  1.0
  O  O28  1  0.99251300  0.00716200  0.18055000  1.0
  O  O29  1  0.99268600  0.00916400  0.67493300  1.0

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