Li2(NiO2)21

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685529 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2(NiO2)21

MP-ID

mp-685529

Elements

Sites

Density

4.6015

g/cm³

Volume

692.30

Å³

Cell a

7.4278

Cell b

7.5746

Cell c

13.7960

α Angle

85.38

β Angle

101.17

γ Angle

114.61

Space Group

P-1

Point Group

-1

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
18.38	4.8263	100.0	(0,1,2)
37.26	2.4132	4.4	(0,2,4)
37.41	2.4042	10.5	(2,1,-3)
37.54	2.3960	10.3	(1,-2,4)
37.55	2.3955	10.3	(3,-2,-1)
39.03	2.3080	2.9	(2,0,-5)
39.09	2.3044	2.9	(3,-1,1)
39.09	2.3042	2.9	(1,-3,2)
44.78	2.0238	14.3	(2,2,-1)
44.95	2.0167	14.1	(1,-1,6)
44.97	2.0159	14.1	(3,-3,-3)
48.90	1.8627	3.1	(3,0,3)
48.90	1.8624	3.0	(2,-1,-7)
48.91	1.8622	3.1	(1,-4,0)
57.27	1.6088	1.3	(0,3,6)
58.45	1.5789	4.8	(2,3,1)
58.64	1.5744	4.8	(1,0,8)
58.66	1.5738	4.8	(3,-4,-5)
64.11	1.4525	3.6	(3,1,5)
64.13	1.4521	3.6	(1,-5,-2)
64.17	1.4514	3.5	(2,-2,-9)
66.52	1.4057	3.8	(1,3,-7)
66.53	1.4055	3.8	(5,-1,-4)
66.75	1.4014	3.8	(4,-4,3)

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Energy Properties

Formation Energy/atom

-0.48765

eV/atom

Energy/atom

-5.61096

eV/atom

Energy above Hull

0.4191

eV/atom

Uncorrected Energy

-4.3461

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.646

Element Family

Metalloid-Nonmetal

Solute Fraction

0.354

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7543

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2715

J/mol·K

Ω Parameter

11.9799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7859

smaller = more stable mixing

VEC

5.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.318

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6866

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

O-rich Multi-Component

Matrix Element

O · 0.646

Related Tasks

Related computation task IDs (1)

aaaeemqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685529

Reference Citation

The crystal structure and related material properties of Li2(NiO2)21 were obtained from the Materials Project database (MP-ID: mp-685529, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2(NiO2)21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42776300
_cell_length_b   7.57462531
_cell_length_c   13.79598136
_cell_angle_alpha   85.38120560
_cell_angle_beta   101.16922898
_cell_angle_gamma   114.61458431
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2(NiO2)21
_chemical_formula_sum   'Li2 Ni21 O42'
_cell_volume   692.29803995
_cell_formula_units_Z   1
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  0.59505600  0.52394900  0.73805400  1.0
  Li  Li1  1  0.40494400  0.47605100  0.26194600  1.0
  Ni  Ni2  1  0.76237900  0.69155000  0.40643800  1.0
  Ni  Ni3  1  0.66586700  0.16795600  0.16654800  1.0
  Ni  Ni4  1  0.42721900  0.35448100  0.06970800  1.0
  Ni  Ni5  1  0.57278100  0.64551900  0.93029200  1.0
  Ni  Ni6  1  0.33413300  0.83204400  0.83345200  1.0
  Ni  Ni7  1  0.09512900  0.02375000  0.73794900  1.0
  Ni  Ni8  1  0.47610400  0.11760400  0.68892900  1.0
  Ni  Ni9  1  0.23762100  0.30845000  0.59356200  1.0
  Ni  Ni10  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni11  1  0.38278900  0.59874400  0.45446300  1.0
  Ni  Ni12  1  0.14308400  0.78416300  0.35748400  1.0
  Ni  Ni13  1  0.90487100  0.97625000  0.26205100  1.0
  Ni  Ni14  1  0.28570000  0.06988600  0.21288500  1.0
  Ni  Ni15  1  0.04744500  0.26093900  0.11723300  1.0
  Ni  Ni16  1  0.80863900  0.45120200  0.02335100  1.0
  Ni  Ni17  1  0.19136100  0.54879800  0.97664900  1.0
  Ni  Ni18  1  0.95255500  0.73906100  0.88276700  1.0
  Ni  Ni19  1  0.71430000  0.93011400  0.78711500  1.0
  Ni  Ni20  1  0.85691600  0.21583700  0.64251600  1.0
  Ni  Ni21  1  0.61721100  0.40125600  0.54553700  1.0
  Ni  Ni22  1  0.52389600  0.88239600  0.31107100  1.0
  O  O23  1  0.00120200  0.09135000  0.60428200  1.0
  O  O24  1  0.90772800  0.56196100  0.37113800  1.0
  O  O25  1  0.65482200  0.73888100  0.27933800  1.0
  O  O26  1  0.51723600  0.29733600  0.19948800  1.0
  O  O27  1  0.81085900  0.04381000  0.12804100  1.0
  O  O28  1  0.57530700  0.22789600  0.03626300  1.0
  O  O29  1  0.33804700  0.42075700  0.94128900  1.0
  O  O30  1  0.42469300  0.77210400  0.96373700  1.0
  O  O31  1  0.18914100  0.95619000  0.87195900  1.0
  O  O32  1  0.71628400  0.51575300  0.89404900  1.0
  O  O33  1  0.48276400  0.70266400  0.80051200  1.0
  O  O34  1  0.25014000  0.89191000  0.70359200  1.0
  O  O35  1  0.34517800  0.26111900  0.72066200  1.0
  O  O36  1  0.09227200  0.43803900  0.62886200  1.0
  O  O37  1  0.62510800  0.98833000  0.65678000  1.0
  O  O38  1  0.85295700  0.62603300  0.53564300  1.0
  O  O39  1  0.38338200  0.17772800  0.55891700  1.0
  O  O40  1  0.14704300  0.37396700  0.46435700  1.0
  O  O41  1  0.23377100  0.72426900  0.48748200  1.0
  O  O42  1  0.99879800  0.90865000  0.39571800  1.0
  O  O43  1  0.52535700  0.46816200  0.41697200  1.0
  O  O44  1  0.74986000  0.10809000  0.29640800  1.0
  O  O45  1  0.29267800  0.65471100  0.32484800  1.0
  O  O46  1  0.05971200  0.84457100  0.22728700  1.0
  O  O47  1  0.15485000  0.21406300  0.24436300  1.0
  O  O48  1  0.90112700  0.39104300  0.15185600  1.0
  O  O49  1  0.43474100  0.94087600  0.18067900  1.0
  O  O50  1  0.66195300  0.57924300  0.05871100  1.0
  O  O51  1  0.19311500  0.13075900  0.08279000  1.0
  O  O52  1  0.95537100  0.32484900  0.98789000  1.0
  O  O53  1  0.04462900  0.67515100  0.01211000  1.0
  O  O54  1  0.80688500  0.86924100  0.91721000  1.0
  O  O55  1  0.56525900  0.05912400  0.81932100  1.0
  O  O56  1  0.09887300  0.60895700  0.84814400  1.0
  O  O57  1  0.84515000  0.78593700  0.75563700  1.0
  O  O58  1  0.94028800  0.15542900  0.77271300  1.0
  O  O59  1  0.70732200  0.34528900  0.67515200  1.0
  O  O60  1  0.47464300  0.53183800  0.58302800  1.0
  O  O61  1  0.76622900  0.27573100  0.51251800  1.0
  O  O62  1  0.61661800  0.82227200  0.44108300  1.0
  O  O63  1  0.37489200  0.01167000  0.34322000  1.0
  O  O64  1  0.28371600  0.48424700  0.10595100  1.0

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