Li5(NiO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780142 · Space group: P4_332 (#212)

Materials Project API

Basic Information

Formula

Li5(NiO2)4

MP-ID

mp-780142

Elements

Sites

Density

4.4827

g/cm³

Volume

588.95

Å³

Cell a

8.3822

Cell b

8.3822

Cell c

8.3822

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_332

Point Group

432

Crystal System

Cubic

Bravais Lattice

Cubic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
18.33	4.8395	100.0	(1,1,1)
35.52	2.5273	52.4	(3,1,1)
37.16	2.4197	22.8	(2,2,2)
43.17	2.0956	77.5	(4,0,0)
47.27	1.9230	16.4	(3,3,1)
57.10	1.6132	19.0	(5,1,1)
62.70	1.4818	43.3	(4,4,0)
65.93	1.4169	18.0	(5,3,1)
74.18	1.2783	5.6	(5,3,3)
75.19	1.2637	10.5	(6,2,2)
79.17	1.2099	13.0	(4,4,4)
82.11	1.1738	9.2	(7,1,1)
89.89	1.0913	8.2	(7,3,1)

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Energy Properties

Formation Energy/atom

-1.49391

eV/atom

Energy/atom

-5.74384

eV/atom

Energy above Hull

0.0706

eV/atom

Uncorrected Energy

-4.8227

eV/atom

Volume/atom

8.66

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033960

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

0.446

Family

O-rich Multi-Component

Matrix Element

O · 0.471

Related Tasks

Related computation task IDs (2)

aaabzmaj aaaecnfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780142

Reference Citation

The crystal structure and related material properties of Li5(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-780142, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li5(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38222800
_cell_length_b   8.38222800
_cell_length_c   8.38222800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(NiO2)4
_chemical_formula_sum   'Li20 Ni16 O32'
_cell_volume   588.94997670
_cell_formula_units_Z   4
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  0.05318700  0.05318700  0.05318700  1.0
  Li  Li1  1  0.13936300  0.37500000  0.38936300  1.0
  Li  Li2  1  0.12500000  0.61063700  0.63936300  1.0
  Li  Li3  1  0.11063700  0.86063700  0.87500000  1.0
  Li  Li4  1  0.19681300  0.19681300  0.19681300  1.0
  Li  Li5  1  0.30318700  0.80318700  0.69681300  1.0
  Li  Li6  1  0.38936300  0.13936300  0.37500000  1.0
  Li  Li7  1  0.37500000  0.38936300  0.13936300  1.0
  Li  Li8  1  0.36063700  0.62500000  0.88936300  1.0
  Li  Li9  1  0.44681300  0.94681300  0.55318700  1.0
  Li  Li10  1  0.55318700  0.44681300  0.94681300  1.0
  Li  Li11  1  0.63936300  0.12500000  0.61063700  1.0
  Li  Li12  1  0.62500000  0.88936300  0.36063700  1.0
  Li  Li13  1  0.61063700  0.63936300  0.12500000  1.0
  Li  Li14  1  0.69681300  0.30318700  0.80318700  1.0
  Li  Li15  1  0.80318700  0.69681300  0.30318700  1.0
  Li  Li16  1  0.88936300  0.36063700  0.62500000  1.0
  Li  Li17  1  0.87500000  0.11063700  0.86063700  1.0
  Li  Li18  1  0.86063700  0.87500000  0.11063700  1.0
  Li  Li19  1  0.94681300  0.55318700  0.44681300  1.0
  Ni  Ni20  1  0.12500000  0.87500000  0.37500000  1.0
  Ni  Ni21  1  0.37500000  0.12500000  0.87500000  1.0
  Ni  Ni22  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni23  1  0.87500000  0.37500000  0.12500000  1.0
  Ni  Ni24  1  0.12405800  0.12594200  0.62500000  1.0
  Ni  Ni25  1  0.12500000  0.37594200  0.87405800  1.0
  Ni  Ni26  1  0.12594200  0.62500000  0.12405800  1.0
  Ni  Ni27  1  0.37405800  0.37500000  0.62405800  1.0
  Ni  Ni28  1  0.37500000  0.62405800  0.37405800  1.0
  Ni  Ni29  1  0.37594200  0.87405800  0.12500000  1.0
  Ni  Ni30  1  0.62405800  0.37405800  0.37500000  1.0
  Ni  Ni31  1  0.62500000  0.12405800  0.12594200  1.0
  Ni  Ni32  1  0.62594200  0.87500000  0.87594200  1.0
  Ni  Ni33  1  0.87405800  0.12500000  0.37594200  1.0
  Ni  Ni34  1  0.87500000  0.87594200  0.62594200  1.0
  Ni  Ni35  1  0.87594200  0.62594200  0.87500000  1.0
  O  O36  1  0.11822500  0.11520900  0.38682800  1.0
  O  O37  1  0.11317200  0.88177500  0.61520900  1.0
  O  O38  1  0.12202600  0.62202600  0.87797400  1.0
  O  O39  1  0.13479100  0.13177500  0.86317200  1.0
  O  O40  1  0.11520900  0.38682800  0.11822500  1.0
  O  O41  1  0.12797400  0.37202600  0.62797400  1.0
  O  O42  1  0.13682800  0.63479100  0.36822500  1.0
  O  O43  1  0.13177500  0.86317200  0.13479100  1.0
  O  O44  1  0.36822500  0.13682800  0.63479100  1.0
  O  O45  1  0.36317200  0.36520900  0.86822500  1.0
  O  O46  1  0.37202600  0.62797400  0.12797400  1.0
  O  O47  1  0.38479100  0.61317200  0.61822500  1.0
  O  O48  1  0.36520900  0.86822500  0.36317200  1.0
  O  O49  1  0.37797400  0.37797400  0.37797400  1.0
  O  O50  1  0.38682800  0.11822500  0.11520900  1.0
  O  O51  1  0.38177500  0.88479100  0.88682800  1.0
  O  O52  1  0.61822500  0.38479100  0.61317200  1.0
  O  O53  1  0.61317200  0.61822500  0.38479100  1.0
  O  O54  1  0.62202600  0.87797400  0.12202600  1.0
  O  O55  1  0.63479100  0.36822500  0.13682800  1.0
  O  O56  1  0.61520900  0.11317200  0.88177500  1.0
  O  O57  1  0.62797400  0.12797400  0.37202600  1.0
  O  O58  1  0.63682800  0.86520900  0.63177500  1.0
  O  O59  1  0.63177500  0.63682800  0.86520900  1.0
  O  O60  1  0.86822500  0.36317200  0.36520900  1.0
  O  O61  1  0.86317200  0.13479100  0.13177500  1.0
  O  O62  1  0.87202600  0.87202600  0.87202600  1.0
  O  O63  1  0.88479100  0.88682800  0.38177500  1.0
  O  O64  1  0.86520900  0.63177500  0.63682800  1.0
  O  O65  1  0.87797400  0.12202600  0.62202600  1.0
  O  O66  1  0.88682800  0.38177500  0.88479100  1.0
  O  O67  1  0.88177500  0.61520900  0.11317200  1.0

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