LiNiO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-632864 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LiNiO2

MP-ID

mp-632864

Elements

Sites

Density

2.4777

g/cm³

Volume

65.43

Å³

Cell a

3.3001

Cell b

3.3001

Cell c

6.9374

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.76	6.9374	96.7	(0,0,0,1)
25.68	3.4687	6.3	(0,0,0,2)
31.30	2.8580	100.0	(1,0,-1,0)
33.92	2.6425	55.3	(1,0,-1,1)
38.95	2.3125	5.3	(0,0,0,3)
40.91	2.2057	8.5	(1,0,-1,2)
40.91	2.2057	4.3	(1,-1,0,2)
50.79	1.7977	14.2	(1,0,-1,3)
52.78	1.7344	6.4	(0,0,0,4)
55.71	1.6501	16.1	(2,-1,-1,0)
57.40	1.6053	11.0	(2,-1,-1,1)
62.31	1.4901	4.3	(2,-1,-1,2)
62.66	1.4827	21.1	(1,0,-1,4)
65.30	1.4290	9.2	(2,0,-2,0)
66.85	1.3996	4.4	(2,0,-2,1)
66.85	1.3996	2.2	(2,-2,0,1)
67.51	1.3875	1.2	(0,0,0,5)
70.05	1.3432	1.7	(1,1,-2,3)
70.05	1.3432	3.4	(2,-1,-1,3)
71.39	1.3213	2.9	(2,0,-2,2)
76.29	1.2482	5.0	(1,0,-1,5)
78.72	1.2156	3.6	(2,0,-2,3)
80.31	1.1955	9.2	(2,-1,-1,4)
88.70	1.1029	7.1	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.59981

eV/atom

Energy/atom

-4.99605

eV/atom

Energy above Hull

0.8982

eV/atom

Uncorrected Energy

-4.0173

eV/atom

Volume/atom

16.36

Å³

c/a Ratio

2.1022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045830

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

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaadyayg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632864

Reference Citation

The crystal structure and related material properties of LiNiO2 were obtained from the Materials Project database (MP-ID: mp-632864, 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   3.30013187
_cell_length_b   3.30013187
_cell_length_c   6.93742900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiO2
_chemical_formula_sum   'Li1 Ni1 O2'
_cell_volume   65.43223927
_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  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.00000000  0.00000000  0.75584200  1.0
  O  O3  1  0.00000000  0.00000000  0.24415800  1.0

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