Li3Co(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-760869 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li3Co(NiO3)2

MP-ID

mp-760869

Elements

Sites

Density

4.6380

g/cm³

Volume

209.90

Å³

Cell a

4.9352

Cell b

5.0194

Cell c

9.7711

α Angle

94.54

β Angle

90.00

γ Angle

119.45

Space Group

C2/c

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
18.23	4.8653	100.0	(0,0,2)
36.37	2.4699	8.3	(1,1,-1)
36.38	2.4699	8.3	(1,-2,1)
36.41	2.4676	9.4	(2,-1,0)
36.95	2.4326	5.7	(0,0,4)
37.83	2.3782	11.1	(1,1,1)
37.83	2.3781	11.1	(1,-2,-1)
39.18	2.2992	1.7	(1,1,-2)
39.18	2.2992	1.7	(1,-2,2)
41.01	2.2007	9.8	(2,-1,-2)
41.01	2.2007	9.8	(2,-1,2)
41.88	2.1569	2.3	(1,1,2)
41.88	2.1569	2.3	(1,-2,-2)
43.94	2.0606	12.1	(1,1,-3)
43.94	2.0605	12.1	(1,-2,3)
46.23	1.9639	1.6	(2,-1,-3)
46.23	1.9639	1.6	(2,-1,3)
47.62	1.9097	8.2	(1,-2,-3)
47.62	1.9097	8.2	(1,1,3)
52.85	1.7324	7.6	(2,-1,-4)
52.85	1.7324	7.6	(2,-1,4)
56.77	1.6218	1.7	(0,0,6)
57.69	1.5980	5.1	(1,1,-5)
57.69	1.5980	5.1	(1,-2,5)

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Energy Properties

Formation Energy/atom

-1.53583

eV/atom

Energy/atom

-6.04485

eV/atom

Energy above Hull

0.0550

eV/atom

Uncorrected Energy

-5.1414

eV/atom

Volume/atom

8.75

Å³

c/a Ratio

1.9799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038150

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.0334

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0516

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzazl aaadxuuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760869

Reference Citation

The crystal structure and related material properties of Li3Co(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-760869, 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_Li3Co(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93521135
_cell_length_b   5.01937859
_cell_length_c   9.77108240
_cell_angle_alpha   94.54495014
_cell_angle_beta   90.00064057
_cell_angle_gamma   119.44633438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co(NiO3)2
_chemical_formula_sum   'Li6 Co2 Ni4 O12'
_cell_volume   209.90329848
_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  0.97115900  0.15476400  0.74698100  1.0
  Li  Li1  1  0.63818600  0.50007300  0.75008300  1.0
  Li  Li2  1  0.31657800  0.84531500  0.75297400  1.0
  Li  Li3  1  0.68362700  0.15477500  0.24695600  1.0
  Li  Li4  1  0.36187500  0.50004800  0.25007000  1.0
  Li  Li5  1  0.02872500  0.84532500  0.25294900  1.0
  Co  Co6  1  0.50009600  0.00006000  0.49998400  1.0
  Co  Co7  1  0.99996300  0.00006000  0.99998400  1.0
  Ni  Ni8  1  0.83622400  0.66510800  0.50003300  1.0
  Ni  Ni9  1  0.32890600  0.66511000  0.00003500  1.0
  Ni  Ni10  1  0.67109000  0.33483700  0.99996200  1.0
  Ni  Ni11  1  0.16372800  0.33484000  0.49996300  1.0
  O  O12  1  0.99461400  0.66658500  0.88943800  1.0
  O  O13  1  0.68786400  0.69254900  0.10626800  1.0
  O  O14  1  0.82732200  0.33354200  0.61070000  1.0
  O  O15  1  0.50468000  0.69252600  0.60626300  1.0
  O  O16  1  0.49643700  0.30806600  0.39369300  1.0
  O  O17  1  0.81866500  0.99006100  0.39229200  1.0
  O  O18  1  0.17196100  0.66657100  0.38944500  1.0
  O  O19  1  0.31160600  0.30805100  0.89368900  1.0
  O  O20  1  0.67141300  0.99005900  0.89228400  1.0
  O  O21  1  0.00622400  0.33353100  0.11070700  1.0
  O  O22  1  0.32851000  0.00916600  0.10759500  1.0
  O  O23  1  0.18064500  0.00917500  0.60758900  1.0

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