LiNiO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849241 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiNiO2

MP-ID

mp-849241

Elements

Sites

Density

4.6770

g/cm³

Volume

173.32

Å³

Cell a

5.0204

Cell b

5.8025

Cell c

6.4991

α Angle

102.70

β Angle

97.42

γ Angle

106.51

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.74	4.7364	100.0	(0,1,-1)
36.12	2.4866	14.7	(1,1,1)
36.22	2.4798	14.2	(1,-1,-2)
36.37	2.4705	13.6	(2,-1,0)
37.85	2.3772	5.4	(1,0,2)
37.92	2.3725	5.3	(1,-2,-1)
37.98	2.3693	5.3	(2,0,-1)
38.00	2.3682	5.8	(0,2,-2)
43.95	2.0600	24.1	(1,2,0)
44.06	2.0554	23.8	(1,0,-3)
44.25	2.0467	23.4	(2,-2,1)
48.27	1.8853	4.5	(1,-1,3)
48.29	1.8845	4.8	(2,1,-2)
48.32	1.8835	4.6	(1,-3,0)
58.26	1.5837	4.8	(1,3,-1)
58.36	1.5812	4.9	(1,1,-4)
58.46	1.5788	2.0	(0,3,-3)
58.58	1.5758	4.9	(2,-3,2)
63.85	1.4578	6.8	(0,2,3)
64.07	1.4533	6.7	(3,0,1)
64.13	1.4522	6.3	(2,2,-3)
64.18	1.4511	6.2	(1,-2,4)
64.21	1.4506	6.3	(1,-4,1)
64.26	1.4495	6.6	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-1.48201

eV/atom

Energy/atom

-5.87826

eV/atom

Energy above Hull

0.0160

eV/atom

Uncorrected Energy

-4.8995

eV/atom

Volume/atom

8.67

Å³

c/a Ratio

1.2945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028850

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.4758

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0503

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaaeddhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849241

Reference Citation

The crystal structure and related material properties of LiNiO2 were obtained from the Materials Project database (MP-ID: mp-849241, 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_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02038948
_cell_length_b   5.80254222
_cell_length_c   6.49911346
_cell_angle_alpha   102.70390799
_cell_angle_beta   97.42281409
_cell_angle_gamma   106.50559706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiO2
_chemical_formula_sum   'Li5 Ni5 O10'
_cell_volume   173.32226422
_cell_formula_units_Z   5
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  0.19996400  0.40001900  0.39986400  1.0
  Li  Li1  1  0.40090100  0.79913200  0.79714500  1.0
  Li  Li2  1  0.59579800  0.19623500  0.19712700  1.0
  Li  Li3  1  0.80428600  0.60387200  0.60285300  1.0
  Li  Li4  1  0.99909100  0.00093500  0.00302800  1.0
  Ni  Ni5  1  0.60180600  0.70105700  0.19919800  1.0
  Ni  Ni6  1  0.79811500  0.09883500  0.60079200  1.0
  Ni  Ni7  1  0.00108300  0.50131600  0.00069600  1.0
  Ni  Ni8  1  0.20006900  0.90000200  0.39994600  1.0
  Ni  Ni9  1  0.39892900  0.29866500  0.79932800  1.0
  O  O10  1  0.10420200  0.95945300  0.68265000  1.0
  O  O11  1  0.09991300  0.43148300  0.71610500  1.0
  O  O12  1  0.29631200  0.84098800  0.11752700  1.0
  O  O13  1  0.30015600  0.36847900  0.08389600  1.0
  O  O14  1  0.49476000  0.76687400  0.48923300  1.0
  O  O15  1  0.48715000  0.23003900  0.51056300  1.0
  O  O16  1  0.70538600  0.63135000  0.90739300  1.0
  O  O17  1  0.69387300  0.16809800  0.89235200  1.0
  O  O18  1  0.91282500  0.57003000  0.28949800  1.0
  O  O19  1  0.90531800  0.03307100  0.31076200  1.0

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