LiNiO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850062 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiNiO2

MP-ID

mp-850062

Elements

Sites

Density

4.8871

g/cm³

Volume

165.87

Å³

Cell a

4.9131

Cell b

5.6819

Cell c

6.5447

α Angle

102.25

β Angle

99.18

γ Angle

107.01

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.96	4.6808	100.0	(0,1,-1)
35.95	2.4984	17.0	(1,-1,-2)
37.28	2.4119	13.2	(2,-1,0)
37.35	2.4078	13.2	(1,1,1)
38.26	2.3522	5.7	(1,-2,-1)
38.46	2.3404	5.8	(0,2,-2)
38.67	2.3283	5.4	(2,0,-1)
38.73	2.3247	5.3	(1,0,2)
43.49	2.0808	26.2	(1,0,-3)
45.40	1.9976	22.7	(2,-2,1)
45.46	1.9951	22.7	(1,2,0)
48.91	1.8624	5.2	(2,1,-2)
48.96	1.8606	5.1	(1,-1,3)
49.29	1.8489	4.3	(1,-3,0)
57.80	1.5951	4.8	(1,1,-4)
59.22	1.5603	2.1	(0,3,-3)
60.00	1.5419	4.7	(2,-3,2)
60.05	1.5408	4.6	(1,3,-1)
64.51	1.4446	6.7	(3,-2,-2)
64.64	1.4420	6.8	(0,2,3)
64.83	1.4382	6.5	(2,2,-3)
64.87	1.4374	6.5	(1,-2,4)
65.74	1.4204	6.0	(1,-4,1)
66.66	1.4030	6.1	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.48888

eV/atom

Energy/atom

-5.88512

eV/atom

Energy above Hull

0.0091

eV/atom

Uncorrected Energy

-8.1516

eV/atom

Volume/atom

8.29

Å³

c/a Ratio

1.3321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030140

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)

aaabznpc aaagbmeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850062

Reference Citation

The crystal structure and related material properties of LiNiO2 were obtained from the Materials Project database (MP-ID: mp-850062, 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   4.91306239
_cell_length_b   5.68184752
_cell_length_c   6.54471670
_cell_angle_alpha   102.24776239
_cell_angle_beta   99.17595565
_cell_angle_gamma   107.00525584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiO2
_chemical_formula_sum   'Li5 Ni5 O10'
_cell_volume   165.86756196
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.20517051  0.39481259  0.38845556  1.0
  Li  Li2  1  0.39700255  0.80107542  0.80053195  1.0
  Li  Li3  1  0.60299745  0.19892458  0.19946805  1.0
  Li  Li4  1  0.79482949  0.60518741  0.61154444  1.0
  Ni  Ni5  1  0.39846593  0.29771850  0.80114027  1.0
  Ni  Ni6  1  0.60153407  0.70228150  0.19885973  1.0
  Ni  Ni7  1  0.79794741  0.10002885  0.60150578  1.0
  Ni  Ni8  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni9  1  0.20205259  0.89997115  0.39849422  1.0
  O  O10  1  0.91737254  0.56403142  0.27805190  1.0
  O  O11  1  0.91024057  0.03349807  0.30746385  1.0
  O  O12  1  0.08262746  0.43596858  0.72194810  1.0
  O  O13  1  0.08975943  0.96650193  0.69253615  1.0
  O  O14  1  0.29283766  0.37121424  0.09528789  1.0
  O  O15  1  0.29009128  0.82641183  0.09323879  1.0
  O  O16  1  0.50183903  0.22880196  0.50347340  1.0
  O  O17  1  0.49816097  0.77119804  0.49652660  1.0
  O  O18  1  0.70990872  0.17358817  0.90676121  1.0
  O  O19  1  0.70716234  0.62878576  0.90471211  1.0

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