Li5Co2Ni3O10

High-Entropy Materials HEA

MP-ID: mp-769553 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li5Co2Ni3O10

MP-ID

mp-769553

Elements

Sites

Density

4.8145

g/cm³

Volume

337.07

Å³

Cell a

20.5818

Cell b

2.8603

Cell c

5.7780

α Angle

90.00

β Angle

82.29

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
18.76	4.7292	100.0	(2,0,-1)
36.61	2.4546	14.1	(8,0,1)
36.78	2.4435	27.4	(3,1,1)
38.06	2.3646	5.7	(4,0,-2)
38.29	2.3506	5.2	(6,0,2)
38.44	2.3419	10.2	(5,1,0)
44.42	2.0396	23.5	(10,0,0)
44.58	2.0326	23.6	(1,1,2)
44.58	2.0326	23.6	(1,-1,2)
48.64	1.8718	4.6	(4,0,3)
48.75	1.8679	9.3	(7,1,-1)
58.55	1.5764	2.0	(6,0,-3)
58.70	1.5728	4.7	(12,0,-1)
58.84	1.5693	9.5	(1,1,-3)
64.51	1.4445	6.3	(2,0,4)
64.59	1.4429	12.5	(9,1,-2)
64.91	1.4365	12.9	(11,1,2)
65.24	1.4301	6.5	(0,2,0)
68.22	1.3747	4.7	(13,1,1)
68.24	1.3743	2.4	(9,1,3)
68.24	1.3743	2.4	(9,-1,3)
68.55	1.3689	4.7	(2,2,-1)
76.80	1.2411	1.3	(14,0,3)
77.20	1.2357	2.7	(8,2,1)

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Energy Properties

Formation Energy/atom

-1.57120

eV/atom

Energy/atom

-6.10277

eV/atom

Energy above Hull

0.0383

eV/atom

Uncorrected Energy

-5.2143

eV/atom

Volume/atom

8.43

Å³

c/a Ratio

0.2807

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0047

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.9241

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.666%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0519

smaller = more stable mixing

VEC

4.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.269

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfob aaadzeuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769553

Reference Citation

The crystal structure and related material properties of Li5Co2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-769553, 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_Li5Co2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.58177126
_cell_length_b   2.86024626
_cell_length_c   5.77802197
_cell_angle_alpha   89.99999429
_cell_angle_beta   82.29121873
_cell_angle_gamma   89.99999842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co2Ni3O10
_chemical_formula_sum   'Li10 Co4 Ni6 O20'
_cell_volume   337.07197839
_cell_formula_units_Z   2
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  0.90039200  0.50000000  0.29928200  1.0
  Li  Li1  1  0.80058900  0.00000000  0.09964100  1.0
  Li  Li2  1  0.69998200  0.50000000  0.90013200  1.0
  Li  Li3  1  0.59934500  0.00000000  0.70059100  1.0
  Li  Li4  1  0.49963000  0.50000000  0.50080600  1.0
  Li  Li5  1  0.40027800  0.00000000  0.30045700  1.0
  Li  Li6  1  0.19995200  0.00000000  0.89968400  1.0
  Li  Li7  1  0.29944400  0.50000000  0.09779300  1.0
  Li  Li8  1  0.10054100  0.50000000  0.70184400  1.0
  Li  Li9  1  0.99984200  0.00000000  0.49945500  1.0
  Co  Co10  1  0.69999300  0.50000000  0.39996200  1.0
  Co  Co11  1  0.29835500  0.50000000  0.59975800  1.0
  Co  Co12  1  0.20004200  0.00000000  0.40009900  1.0
  Co  Co13  1  0.10161200  0.50000000  0.20015700  1.0
  Ni  Ni14  1  0.90007800  0.50000000  0.80000600  1.0
  Ni  Ni15  1  0.79983600  0.00000000  0.59808400  1.0
  Ni  Ni16  1  0.60006600  0.00000000  0.20199200  1.0
  Ni  Ni17  1  0.39909200  0.00000000  0.79726900  1.0
  Ni  Ni18  1  0.49993000  0.50000000  0.00001100  1.0
  Ni  Ni19  1  0.00099500  0.00000000  0.00273500  1.0
  O  O20  1  0.99359600  0.50000000  0.76775800  1.0
  O  O21  1  0.90045600  0.00000000  0.56388700  1.0
  O  O22  1  0.89927000  0.00000000  0.03574100  1.0
  O  O23  1  0.80649400  0.50000000  0.83096700  1.0
  O  O24  1  0.69932600  0.00000000  0.62626300  1.0
  O  O25  1  0.79259100  0.50000000  0.36886600  1.0
  O  O26  1  0.59345200  0.50000000  0.96887200  1.0
  O  O27  1  0.70063700  0.00000000  0.17375800  1.0
  O  O28  1  0.60741100  0.50000000  0.43125200  1.0
  O  O29  1  0.50072000  0.00000000  0.76417400  1.0
  O  O30  1  0.49955200  0.00000000  0.23627200  1.0
  O  O31  1  0.29813800  0.00000000  0.82570500  1.0
  O  O32  1  0.39148900  0.50000000  0.56582400  1.0
  O  O33  1  0.40645200  0.50000000  0.03244100  1.0
  O  O34  1  0.29479600  0.00000000  0.37451500  1.0
  O  O35  1  0.10187400  0.00000000  0.97441300  1.0
  O  O36  1  0.20416600  0.50000000  0.62150600  1.0
  O  O37  1  0.10521300  0.00000000  0.42559700  1.0
  O  O38  1  0.19587700  0.50000000  0.17840600  1.0
  O  O39  1  0.00849700  0.50000000  0.23402400  1.0

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