LiNiO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-886625 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiNiO2

MP-ID

mp-886625

Elements

Sites

Density

4.7053

g/cm³

Volume

172.28

Å³

Cell a

5.0440

Cell b

5.0622

Cell c

7.5507

α Angle

107.23

β Angle

104.00

γ Angle

100.03

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
12.92	6.8517	93.1	(0,0,1)
18.81	4.7189	54.1	(1,0,0)
18.85	4.7066	28.9	(0,1,-1)
19.22	4.6174	76.8	(1,0,-1)
22.99	3.8689	27.5	(1,-1,0)
26.67	3.3430	43.2	(0,1,1)
26.97	3.3059	5.6	(1,0,-2)
30.31	2.9484	20.6	(1,1,0)
30.62	2.9200	12.0	(1,1,-2)
34.30	2.6146	7.3	(1,-1,2)
35.66	2.5179	15.6	(1,-1,-2)
36.04	2.4922	11.2	(0,2,-1)
36.19	2.4821	6.1	(2,0,-1)
36.92	2.4345	8.1	(1,0,2)
37.20	2.4167	12.7	(0,1,-3)
38.26	2.3523	4.9	(1,-2,0)
38.43	2.3423	5.6	(2,-1,-1)
39.01	2.3087	100.0	(2,0,-2)
39.45	2.2839	4.7	(0,0,3)
41.91	2.1558	3.6	(2,-1,1)
41.98	2.1523	15.3	(1,-2,2)
43.83	2.0655	11.9	(2,1,-1)
43.90	2.0624	3.2	(1,2,-2)
44.34	2.0432	3.0	(2,0,1)

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Energy Properties

Formation Energy/atom

1.34008

eV/atom

Energy/atom

-3.05617

eV/atom

Energy above Hull

2.8381

eV/atom

Uncorrected Energy

-2.1884

eV/atom

Volume/atom

8.61

Å³

c/a Ratio

1.4970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6325

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (2)

aaabyloz aaabziah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886625

Reference Citation

The crystal structure and related material properties of LiNiO2 were obtained from the Materials Project database (MP-ID: mp-886625, 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   5.04404400
_cell_length_b   5.06223070
_cell_length_c   7.55069839
_cell_angle_alpha   107.22642697
_cell_angle_beta   104.00352496
_cell_angle_gamma   100.02903078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiO2
_chemical_formula_sum   'Li5 Ni5 O10'
_cell_volume   172.27921347
_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  0.38666100  0.09303700  0.40919500  1.0
  Li  Li1  1  0.82390200  0.71716500  0.78266500  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.17609800  0.28283500  0.21733500  1.0
  Li  Li4  1  0.61333900  0.90696300  0.59080500  1.0
  Ni  Ni5  1  0.70731400  0.30309500  0.69639000  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.90187900  0.09812500  0.89853500  1.0
  Ni  Ni8  1  0.09812100  0.90187500  0.10146500  1.0
  Ni  Ni9  1  0.29268600  0.69690500  0.30361000  1.0
  O  O10  1  0.33445600  0.38331800  0.86198900  1.0
  O  O11  1  0.42964600  0.81811600  0.94865800  1.0
  O  O12  1  0.05068500  0.22552900  0.53983700  1.0
  O  O13  1  0.76572400  0.01517200  0.23036900  1.0
  O  O14  1  0.11581400  0.55967100  0.66347600  1.0
  O  O15  1  0.88418600  0.44032900  0.33652400  1.0
  O  O16  1  0.23427600  0.98482800  0.76963100  1.0
  O  O17  1  0.94931500  0.77447100  0.46016300  1.0
  O  O18  1  0.57035400  0.18188400  0.05134200  1.0
  O  O19  1  0.66554400  0.61668200  0.13801100  1.0

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