Li5Co2Ni5O12

High-Entropy Materials HEA

MP-ID: mp-765625 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Co2Ni5O12

MP-ID

mp-765625

Elements

Sites

Density

5.1597

g/cm³

Volume

205.34

Å³

Cell a

5.0188

Cell b

5.0188

Cell c

9.6379

α Angle

84.95

β Angle

84.95

γ Angle

120.73

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
9.33	9.4841	15.0	(0,0,1)
18.71	4.7420	45.5	(0,0,2)
20.36	4.3624	25.8	(1,-1,0)
20.84	4.2616	6.5	(1,0,0)
21.49	4.1347	18.4	(1,0,1)
22.43	3.9632	5.8	(1,-1,1)
24.19	3.6794	32.3	(1,0,-1)
25.85	3.4470	3.8	(1,0,2)
27.79	3.2105	10.9	(1,-1,2)
28.23	3.1614	1.9	(0,0,3)
30.30	2.9501	3.1	(1,0,-2)
32.54	2.7517	12.1	(1,0,3)
35.05	2.5599	1.3	(1,-1,3)
35.94	2.4988	1.7	(2,-1,0)
36.34	2.4724	11.5	(2,-1,1)
36.81	2.4419	5.4	(1,1,0)
37.95	2.3710	14.8	(0,0,4)
37.98	2.3691	3.9	(1,0,-3)
38.07	2.3639	29.1	(2,-1,-1)
38.34	2.3477	14.1	(1,1,2)
39.19	2.2987	1.4	(2,-1,2)
39.72	2.2693	1.0	(1,1,-1)
40.57	2.2238	1.2	(1,0,4)
41.40	2.1812	2.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.48072

eV/atom

Energy/atom

-6.15104

eV/atom

Energy above Hull

0.0635

eV/atom

Uncorrected Energy

-5.1417

eV/atom

Volume/atom

8.56

Å³

c/a Ratio

1.9204

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053560

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

1.2866

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0135

smaller = more stable mixing

VEC

5.042

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.909

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzeam aaadafnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765625

Reference Citation

The crystal structure and related material properties of Li5Co2Ni5O12 were obtained from the Materials Project database (MP-ID: mp-765625, 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_Li5Co2Ni5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01879971
_cell_length_b   5.01879971
_cell_length_c   9.63792712
_cell_angle_alpha   84.95145797
_cell_angle_beta   84.95145797
_cell_angle_gamma   120.73361301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co2Ni5O12
_chemical_formula_sum   'Li5 Co2 Ni5 O12'
_cell_volume   205.33654778
_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  0.67003200  0.83587000  0.24576700  1.0
  Li  Li1  1  0.16413000  0.32996800  0.75423300  1.0
  Li  Li2  1  0.08326500  0.91673500  0.00000000  1.0
  Li  Li3  1  0.83572700  0.66525700  0.75555800  1.0
  Li  Li4  1  0.33474300  0.16427300  0.24444200  1.0
  Co  Co5  1  0.24763200  0.75236800  0.50000000  1.0
  Co  Co6  1  0.74971300  0.25028700  0.00000000  1.0
  Ni  Ni7  1  0.48829900  0.99761700  0.75435100  1.0
  Ni  Ni8  1  0.00238300  0.51170100  0.24564900  1.0
  Ni  Ni9  1  0.41817000  0.58183000  0.00000000  1.0
  Ni  Ni10  1  0.91448100  0.08551900  0.50000000  1.0
  Ni  Ni11  1  0.58246600  0.41753400  0.50000000  1.0
  O  O12  1  0.76139800  0.95194500  0.88678000  1.0
  O  O13  1  0.53401400  0.72755700  0.61292900  1.0
  O  O14  1  0.39806000  0.87095900  0.11255800  1.0
  O  O15  1  0.04805500  0.23860200  0.11322000  1.0
  O  O16  1  0.27244300  0.46598600  0.38707100  1.0
  O  O17  1  0.12904100  0.60194000  0.88744200  1.0
  O  O18  1  0.88470100  0.38213400  0.61833400  1.0
  O  O19  1  0.70168800  0.52375900  0.11618300  1.0
  O  O20  1  0.61786600  0.11529900  0.38166600  1.0
  O  O21  1  0.97389400  0.79109600  0.38247200  1.0
  O  O22  1  0.47624100  0.29831200  0.88381700  1.0
  O  O23  1  0.20890400  0.02610600  0.61752800  1.0

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