Li6Co5Ni3O16

High-Entropy Materials HEA

MP-ID: mp-759805 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li6Co5Ni3O16

MP-ID

mp-759805

Elements

Sites

Density

4.9821

g/cm³

Volume

256.10

Å³

Cell a

5.6975

Cell b

5.6837

Cell c

9.1868

α Angle

91.37

β Angle

88.58

γ Angle

120.55

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
19.33	4.5916	100.0	(0,0,2)
20.17	4.4023	41.7	(1,-1,1)
20.40	4.3540	40.0	(1,0,1)
20.45	4.3430	40.2	(0,1,-1)
20.65	4.3011	37.3	(1,0,-1)
20.65	4.3003	35.9	(1,-1,-1)
20.68	4.2958	37.3	(0,1,1)
26.12	3.4112	14.6	(1,-1,2)
26.39	3.3773	12.5	(1,0,2)
26.44	3.3709	12.2	(0,1,-2)
26.79	3.3281	11.4	(1,0,-2)
26.80	3.3268	11.2	(0,1,2)
26.88	3.3170	11.1	(1,-1,-2)
34.02	2.6353	14.2	(1,-1,3)
34.30	2.6143	12.8	(1,0,3)
34.35	2.6108	12.5	(0,1,-3)
34.77	2.5801	12.7	(1,0,-3)
34.77	2.5800	12.7	(0,1,3)
34.91	2.5699	12.5	(1,-1,-3)
36.37	2.4699	15.0	(2,-2,0)
36.63	2.4531	14.7	(2,0,0)
36.72	2.4474	15.6	(2,-1,2)
36.72	2.4472	14.7	(0,2,0)
36.81	2.4420	15.2	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.39505

eV/atom

Energy/atom

-6.18267

eV/atom

Energy above Hull

0.1494

eV/atom

Uncorrected Energy

-5.2892

eV/atom

Volume/atom

8.54

Å³

c/a Ratio

1.6124

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066380

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

0.7830

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0154

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8555

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbsy aaadxczz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759805

Reference Citation

The crystal structure and related material properties of Li6Co5Ni3O16 were obtained from the Materials Project database (MP-ID: mp-759805, 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_Li6Co5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69754478
_cell_length_b   5.68371471
_cell_length_c   9.18676588
_cell_angle_alpha   91.37322780
_cell_angle_beta   88.57757881
_cell_angle_gamma   120.54945229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Co5Ni3O16
_chemical_formula_sum   'Li6 Co5 Ni3 O16'
_cell_volume   256.10052047
_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  0.82989500  0.17117900  0.44890200  1.0
  Li  Li1  1  0.33391600  0.17076100  0.44632400  1.0
  Li  Li2  1  0.82916200  0.66641800  0.44637500  1.0
  Li  Li3  1  0.16627200  0.33319300  0.95045600  1.0
  Li  Li4  1  0.66491500  0.83221700  0.95023700  1.0
  Li  Li5  1  0.16670000  0.83237800  0.94560200  1.0
  Co  Co6  1  0.82950200  0.17088100  0.71439100  1.0
  Co  Co7  1  0.66954600  0.33021600  0.98842500  1.0
  Co  Co8  1  0.17003100  0.33894300  0.21459900  1.0
  Co  Co9  1  0.66056300  0.82982200  0.21460800  1.0
  Co  Co10  1  0.33314700  0.66972800  0.48644000  1.0
  Ni  Ni11  1  0.33736600  0.16714300  0.71397000  1.0
  Ni  Ni12  1  0.83307900  0.66255100  0.71405900  1.0
  Ni  Ni13  1  0.16857900  0.83239900  0.21253900  1.0
  O  O14  1  0.83813000  0.16149800  0.09668500  1.0
  O  O15  1  0.52996000  0.03362600  0.85070500  1.0
  O  O16  1  0.96737400  0.47044400  0.85074100  1.0
  O  O17  1  0.67233700  0.32830900  0.60589300  1.0
  O  O18  1  0.32490700  0.16633800  0.08905000  1.0
  O  O19  1  0.52288100  0.47538100  0.85209300  1.0
  O  O20  1  0.15656700  0.33646000  0.58616200  1.0
  O  O21  1  0.82898200  0.67076300  0.08779300  1.0
  O  O22  1  0.48077700  0.51876800  0.34109300  1.0
  O  O23  1  0.66460700  0.84339400  0.58627500  1.0
  O  O24  1  0.03919100  0.51574800  0.34707400  1.0
  O  O25  1  0.33829200  0.66319500  0.10699400  1.0
  O  O26  1  0.48856100  0.96239300  0.34838200  1.0
  O  O27  1  0.16022100  0.84138400  0.58667000  1.0
  O  O28  1  0.99379900  0.00592500  0.81654900  1.0
  O  O29  1  0.99646900  0.00213300  0.31701200  1.0

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