Li5(NiO2)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758751 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5(NiO2)8

MP-ID

mp-758751

Elements

Sites

Density

4.6266

g/cm³

Volume

545.72

Å³

Cell a

7.6025

Cell b

6.4987

Cell c

12.3806

α Angle

99.84

β Angle

88.25

γ Angle

65.68

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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 24)

2θ	d (Å)	I	hkl
18.24	4.8645	100.0	(0,1,1)
36.52	2.4606	12.0	(3,1,-1)
36.96	2.4323	5.2	(0,2,2)
37.22	2.4155	11.1	(1,2,-4)
37.26	2.4131	11.1	(2,0,4)
38.35	2.3470	4.0	(3,2,0)
38.67	2.3285	3.9	(2,-1,3)
38.69	2.3275	3.8	(1,1,-5)
43.73	2.0702	18.4	(3,0,-2)
44.64	2.0298	17.4	(1,3,-3)
44.73	2.0262	17.3	(2,1,5)
48.30	1.8843	3.6	(2,-2,2)
48.36	1.8820	3.6	(1,0,-6)
48.37	1.8817	3.6	(3,3,1)
56.78	1.6215	1.5	(0,3,3)
57.24	1.6096	5.0	(3,-1,-3)
58.25	1.5840	4.8	(1,4,-2)
58.36	1.5813	4.7	(2,2,6)
63.31	1.4691	4.7	(2,-3,1)
63.40	1.4672	4.7	(1,-1,-7)
63.65	1.4620	4.6	(3,4,2)
65.22	1.4305	4.7	(4,3,-5)
65.26	1.4297	4.7	(5,1,3)
66.42	1.4076	4.6	(1,-2,8)

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Energy Properties

Formation Energy/atom

-1.25962

eV/atom

Energy/atom

-5.91317

eV/atom

Energy above Hull

0.0345

eV/atom

Uncorrected Energy

-4.8332

eV/atom

Volume/atom

9.41

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9865

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2015

J/mol·K

Ω Parameter

3.1531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.940%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9864

smaller = more stable mixing

VEC

5.138

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.522

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8979

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

O-rich Multi-Component

Matrix Element

O · 0.552

Related Tasks

Related computation task IDs (1)

aaaefvzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758751

Reference Citation

The crystal structure and related material properties of Li5(NiO2)8 were obtained from the Materials Project database (MP-ID: mp-758751, 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)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60254418
_cell_length_b   6.49874059
_cell_length_c   12.38059412
_cell_angle_alpha   99.84247354
_cell_angle_beta   88.24516462
_cell_angle_gamma   65.68128902
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(NiO2)8
_chemical_formula_sum   'Li10 Ni16 O32'
_cell_volume   545.72035654
_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  0.24388900  0.12713100  0.87499800  1.0
  Li  Li1  1  0.13537700  0.81254100  0.18241400  1.0
  Li  Li2  1  0.25945100  0.63080600  0.37247700  1.0
  Li  Li3  1  0.35990400  0.43676600  0.56053000  1.0
  Li  Li4  1  0.49408400  0.24449000  0.75392100  1.0
  Li  Li5  1  0.37424300  0.93942200  0.06100600  1.0
  Li  Li6  1  0.77757500  0.38480400  0.61474900  1.0
  Li  Li7  1  0.87411400  0.18179400  0.82140800  1.0
  Li  Li8  1  0.75412700  0.87815500  0.11417800  1.0
  Li  Li9  1  0.84349400  0.67580000  0.32397400  1.0
  Ni  Ni10  1  0.06682400  0.39910000  0.09356300  1.0
  Ni  Ni11  1  0.19012000  0.21455100  0.28219200  1.0
  Ni  Ni12  1  0.31033400  0.03150100  0.47001000  1.0
  Ni  Ni13  1  0.06286000  0.90435100  0.59343400  1.0
  Ni  Ni14  1  0.19536900  0.71610000  0.78158800  1.0
  Ni  Ni15  1  0.31351500  0.52829500  0.96775200  1.0
  Ni  Ni16  1  0.43605800  0.34573500  0.15724500  1.0
  Ni  Ni17  1  0.56178000  0.15639600  0.34244100  1.0
  Ni  Ni18  1  0.43223000  0.85218300  0.65917400  1.0
  Ni  Ni19  1  0.55783700  0.66236100  0.84529100  1.0
  Ni  Ni20  1  0.68581400  0.46813300  0.03166700  1.0
  Ni  Ni21  1  0.80896800  0.28722700  0.21973900  1.0
  Ni  Ni22  1  0.92922300  0.09416600  0.40419900  1.0
  Ni  Ni23  1  0.68919800  0.96592300  0.53016400  1.0
  Ni  Ni24  1  0.81663200  0.77777500  0.71797600  1.0
  Ni  Ni25  1  0.93851800  0.59587600  0.90452200  1.0
  O  O26  1  0.02441200  0.16611400  0.53332900  1.0
  O  O27  1  0.10107900  0.13046900  0.15226100  1.0
  O  O28  1  0.04081400  0.66716600  0.03981200  1.0
  O  O29  1  0.17988900  0.48558700  0.22698400  1.0
  O  O30  1  0.10465000  0.63933400  0.65056500  1.0
  O  O31  1  0.22398000  0.45009400  0.83629600  1.0
  O  O32  1  0.32772800  0.25505800  0.03066100  1.0
  O  O33  1  0.30308800  0.29552100  0.40679400  1.0
  O  O34  1  0.43848500  0.12198800  0.60075300  1.0
  O  O35  1  0.47388200  0.07866300  0.20913700  1.0
  O  O36  1  0.18164400  0.94833400  0.33538900  1.0
  O  O37  1  0.17020800  0.98385400  0.73613400  1.0
  O  O38  1  0.40430900  0.60787100  0.09976900  1.0
  O  O39  1  0.32680500  0.76463500  0.53108600  1.0
  O  O40  1  0.30037800  0.80474800  0.90982500  1.0
  O  O41  1  0.52646800  0.42261400  0.28902800  1.0
  O  O42  1  0.45770700  0.57064800  0.71893300  1.0
  O  O43  1  0.69731000  0.21527000  0.09259500  1.0
  O  O44  1  0.66646500  0.22720000  0.47436500  1.0
  O  O45  1  0.58294500  0.39513700  0.89260200  1.0
  O  O46  1  0.82129400  0.01923000  0.27463600  1.0
  O  O47  1  0.79605000  0.04403300  0.65996800  1.0
  O  O48  1  0.52769500  0.92904500  0.79106600  1.0
  O  O49  1  0.59060200  0.89645300  0.40019900  1.0
  O  O50  1  0.70294400  0.71274100  0.59215900  1.0
  O  O51  1  0.65004700  0.73508600  0.98001600  1.0
  O  O52  1  0.81151400  0.54631700  0.16340000  1.0
  O  O53  1  0.91032600  0.35492500  0.34879400  1.0
  O  O54  1  0.81549800  0.52036300  0.77709300  1.0
  O  O55  1  0.96196900  0.33107400  0.95454500  1.0
  O  O56  1  0.93327600  0.84920300  0.84302900  1.0
  O  O57  1  0.94445100  0.82946900  0.45151600  1.0

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