Li5(NiO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-891926 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li5(NiO2)4

MP-ID

mp-891926

Elements

Sites

Density

4.5514

g/cm³

Volume

290.03

Å³

Cell a

5.9797

Cell b

5.9797

Cell c

9.6268

α Angle

90.00

β Angle

90.00

γ Angle

122.59

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
18.43	4.8134	74.5	(0,0,0,2)
19.27	4.6056	53.5	(1,-1,0,1)
19.89	4.4639	100.0	(1,0,-1,1)
25.11	3.5463	19.9	(1,-1,0,2)
25.59	3.4804	28.2	(1,0,-1,2)
32.72	2.7372	15.3	(1,-1,0,3)
33.10	2.7066	24.4	(1,0,-1,3)
34.19	2.6224	7.7	(2,-2,0,0)
35.37	2.5379	55.5	(2,-1,-1,2)
35.48	2.5302	45.6	(2,-2,0,1)
35.64	2.5192	21.4	(2,0,-2,0)
36.43	2.4665	22.1	(1,1,-2,2)
36.88	2.4371	51.3	(2,0,-2,1)
37.36	2.4067	18.8	(0,0,0,4)
39.12	2.3028	17.4	(2,-2,0,2)
40.41	2.2320	31.9	(2,0,-2,2)
44.63	2.0306	54.0	(2,-2,0,3)
45.79	1.9815	91.9	(2,0,-2,3)
47.07	1.9306	5.6	(3,-2,-1,1)
47.91	1.8986	7.4	(3,-1,-2,1)
49.29	1.8486	6.3	(2,1,-3,1)
50.01	1.8237	6.4	(3,-2,-1,2)
50.50	1.8074	1.6	(1,-1,0,5)
50.76	1.7985	5.0	(1,0,-1,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.45687

eV/atom

Energy/atom

-5.70680

eV/atom

Energy above Hull

0.1077

eV/atom

Uncorrected Energy

-4.7856

eV/atom

Volume/atom

8.53

Å³

c/a Ratio

1.6099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0551

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7721

J/mol·K

Ω Parameter

2.2413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0755

smaller = more stable mixing

VEC

4.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9604

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.421

Family

O-rich Multi-Component

Matrix Element

O · 0.471

Related Tasks

Related computation task IDs (3)

aaabytkw aaabzmat aaadrphx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-891926

Reference Citation

The crystal structure and related material properties of Li5(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-891926, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li5(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97968517
_cell_length_b   5.97968517
_cell_length_c   9.62678300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.58687632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(NiO2)4
_chemical_formula_sum   'Li10 Ni8 O16'
_cell_volume   290.03258389
_cell_formula_units_Z   2
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  0.98849800  0.01150200  0.48530800  1.0
  Li  Li1  1  0.01150200  0.98849800  0.98530800  1.0
  Li  Li2  1  0.81803800  0.61569000  0.55843900  1.0
  Li  Li3  1  0.67878500  0.32121500  0.78230700  1.0
  Li  Li4  1  0.79918500  0.20081500  0.54506000  1.0
  Li  Li5  1  0.38431000  0.18196200  0.55843900  1.0
  Li  Li6  1  0.61569000  0.81803800  0.05843900  1.0
  Li  Li7  1  0.32121500  0.67878500  0.28230700  1.0
  Li  Li8  1  0.20081500  0.79918500  0.04506000  1.0
  Li  Li9  1  0.18196200  0.38431000  0.05843900  1.0
  Ni  Ni10  1  0.66737300  0.33262700  0.03350300  1.0
  Ni  Ni11  1  0.33262700  0.66737300  0.53350300  1.0
  Ni  Ni12  1  0.82612100  0.67042700  0.28626800  1.0
  Ni  Ni13  1  0.82351900  0.17648100  0.28676300  1.0
  Ni  Ni14  1  0.32957300  0.17387900  0.28626800  1.0
  Ni  Ni15  1  0.67042700  0.82612100  0.78626800  1.0
  Ni  Ni16  1  0.17648100  0.82351900  0.78676300  1.0
  Ni  Ni17  1  0.17387900  0.32957300  0.78626800  1.0
  O  O18  1  0.00740000  0.99260000  0.68070700  1.0
  O  O19  1  0.99260000  0.00740000  0.18070700  1.0
  O  O20  1  0.83911600  0.64824100  0.91425900  1.0
  O  O21  1  0.97460300  0.49397000  0.15792800  1.0
  O  O22  1  0.85321100  0.14678900  0.90212400  1.0
  O  O23  1  0.50905300  0.49094700  0.16777400  1.0
  O  O24  1  0.65786000  0.34214000  0.39924200  1.0
  O  O25  1  0.50603000  0.02539700  0.15792800  1.0
  O  O26  1  0.64824100  0.83911600  0.41425900  1.0
  O  O27  1  0.35175900  0.16088400  0.91425900  1.0
  O  O28  1  0.49397000  0.97460300  0.65792800  1.0
  O  O29  1  0.49094700  0.50905300  0.66777400  1.0
  O  O30  1  0.34214000  0.65786000  0.89924200  1.0
  O  O31  1  0.14678900  0.85321100  0.40212400  1.0
  O  O32  1  0.02539700  0.50603000  0.65792800  1.0
  O  O33  1  0.16088400  0.35175900  0.41425900  1.0

Get direct link