LiNiO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-866271 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiNiO2

MP-ID

mp-866271

Elements

Sites

Density

4.6461

g/cm³

Volume

104.68

Å³

Cell a

5.0355

Cell b

8.7547

Cell c

5.0589

α Angle

90.01

β Angle

81.05

γ Angle

150.37

Space Group

C2/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
18.47	4.8025	100.0	(0,0,1)
36.17	2.4835	14.9	(1,-3,0)
36.18	2.4829	14.9	(2,-3,0)
36.72	2.4473	12.8	(1,0,1)
37.45	2.4013	5.9	(0,0,2)
37.94	2.3713	5.4	(1,-3,-1)
37.94	2.3712	5.4	(2,-3,1)
38.07	2.3637	5.3	(1,0,0)
43.71	2.0710	24.6	(1,-3,1)
43.72	2.0704	24.6	(2,-3,-1)
44.54	2.0342	22.7	(1,0,2)
47.94	1.8975	5.4	(1,0,-1)
48.17	1.8891	4.8	(2,-3,2)
48.17	1.8890	4.8	(1,-3,-2)
57.58	1.6008	2.3	(0,0,3)
57.63	1.5995	4.8	(1,-3,2)
57.65	1.5991	4.8	(2,-3,-2)
58.61	1.5751	4.8	(1,0,3)
63.29	1.4694	6.8	(1,0,-2)
63.76	1.4598	6.5	(2,-3,3)
63.76	1.4596	6.4	(1,-3,-3)
63.79	1.4591	6.8	(3,-6,0)
64.60	1.4428	6.4	(0,3,1)
64.61	1.4426	6.4	(3,-3,1)

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Energy Properties

Formation Energy/atom

-1.48975

eV/atom

Energy/atom

-5.88599

eV/atom

Energy above Hull

0.0082

eV/atom

Uncorrected Energy

-4.9072

eV/atom

Volume/atom

8.72

Å³

c/a Ratio

1.0046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028660

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

0.503

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaachzyy aaadyhfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866271

Reference Citation

The crystal structure and related material properties of LiNiO2 were obtained from the Materials Project database (MP-ID: mp-866271, 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   5.03553301
_cell_length_b   8.75472308
_cell_length_c   5.05887133
_cell_angle_alpha   90.00706784
_cell_angle_beta   81.05319086
_cell_angle_gamma   150.36628774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiO2
_chemical_formula_sum   'Li3 Ni3 O6'
_cell_volume   104.68394580
_cell_formula_units_Z   3
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  0.99917300  0.99954400  0.00018100  1.0
  Li  Li1  1  0.00051900  0.33348600  0.00002700  1.0
  Li  Li2  1  0.00049500  0.66706400  0.00003200  1.0
  Ni  Ni3  1  0.99927900  0.16580500  0.49954200  1.0
  Ni  Ni4  1  0.00041200  0.83399000  0.50004500  1.0
  Ni  Ni5  1  0.00037700  0.50026800  0.50003300  1.0
  O  O6  1  0.45886100  0.22935500  0.26929700  1.0
  O  O7  1  0.51150300  0.92819100  0.27702400  1.0
  O  O8  1  0.51197300  0.58366100  0.27691700  1.0
  O  O9  1  0.48911700  0.07184500  0.72246000  1.0
  O  O10  1  0.48941400  0.41750800  0.72243800  1.0
  O  O11  1  0.53901400  0.76935200  0.73188900  1.0

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