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Li7(NiO2)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-690528 · Space group: P-1 (#2)

Basic Information

Formula
Li7(NiO2)8
MP-ID
mp-690528
Elements
3
Sites
31
Density
4.8619
g/cm³
Volume
264.40
ų
Cell a
6.3968
Å
Cell b
6.5024
Å
Cell c
7.4302
Å
α Angle
64.93
°
β Angle
75.25
°
γ Angle
72.77
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.88 4.7013 100.0 (1,1,0)
36.34 2.4720 15.0 (1,-2,-1)
37.09 2.4237 13.1 (2,0,2)
37.55 2.3951 12.4 (0,1,3)
38.29 2.3506 5.5 (2,2,0)
38.43 2.3422 5.1 (2,-1,-1)
38.72 2.3258 5.0 (1,-1,2)
38.87 2.3169 4.8 (1,2,3)
43.94 2.0607 23.1 (0,3,1)
44.97 2.0159 21.3 (3,1,2)
45.62 1.9887 20.6 (1,0,-3)
48.94 1.8610 4.6 (2,3,3)
49.06 1.8570 4.5 (0,2,-2)
49.19 1.8524 4.1 (3,0,-1)
58.19 1.5855 4.8 (1,4,1)
58.94 1.5671 1.9 (3,3,0)
59.35 1.5572 4.7 (4,2,2)
60.10 1.5396 4.6 (2,1,-3)
64.68 1.4412 6.0 (3,-2,1)
64.69 1.4409 5.9 (3,4,3)
64.99 1.4350 5.7 (1,3,-2)
65.40 1.4271 5.5 (4,1,-1)
65.40 1.4270 6.0 (1,-3,-4)
66.57 1.4047 5.6 (2,1,5)
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Energy Properties

Formation Energy/atom
-1.41646
eV/atom
Energy/atom
-5.89294
eV/atom
Energy above Hull
0.0179
eV/atom
Uncorrected Energy
-8.2293
eV/atom
Volume/atom
8.53
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.026480
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.516
Element Family
Metalloid-Nonmetal
Solute Fraction
0.484
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5380
J/mol·K
Ω Parameter
2.6404
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.826%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0332
smaller = more stable mixing
VEC
4.871
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.865
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9348
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.507
Family
O-rich Multi-Component
Matrix Element
O · 0.516

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-690528
Reference Citation

The crystal structure and related material properties of Li7(NiO2)8 were obtained from the Materials Project database (MP-ID: mp-690528, database version v2026.09.28).

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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li7(NiO2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39684268
_cell_length_b   6.50238785
_cell_length_c   7.43019298
_cell_angle_alpha   64.93397107
_cell_angle_beta   75.25372000
_cell_angle_gamma   72.76979927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7(NiO2)8
_chemical_formula_sum   'Li7 Ni8 O16'
_cell_volume   264.39550448
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.76197123  0.24016365  0.24204464  1.0
  Li  Li2  1  0.36538327  0.63882832  0.11863413  1.0
  Li  Li3  1  0.23802877  0.75983635  0.75795536  1.0
  Li  Li4  1  0.88034328  0.12366034  0.63035619  1.0
  Li  Li5  1  0.11965672  0.87633966  0.36964381  1.0
  Li  Li6  1  0.63461673  0.36117168  0.88136587  1.0
  Ni  Ni7  1  0.68239820  0.81339956  0.56417145  1.0
  Ni  Ni8  1  0.18720039  0.30514610  0.06556960  1.0
  Ni  Ni9  1  0.43183730  0.06194505  0.81050747  1.0
  Ni  Ni10  1  0.05807969  0.43838350  0.68805330  1.0
  Ni  Ni11  1  0.94192031  0.56161650  0.31194670  1.0
  Ni  Ni12  1  0.56816270  0.93805495  0.18949253  1.0
  Ni  Ni13  1  0.81279961  0.69485390  0.93443040  1.0
  Ni  Ni14  1  0.31760180  0.18660044  0.43582855  1.0
  O  O15  1  0.32199149  0.38557304  0.79189944  1.0
  O  O16  1  0.82038334  0.89620937  0.29724796  1.0
  O  O17  1  0.05799061  0.21635049  0.33719584  1.0
  O  O18  1  0.09782968  0.61630936  0.04878984  1.0
  O  O19  1  0.52613089  0.74657807  0.82811727  1.0
  O  O20  1  0.69273343  0.01580278  0.90801029  1.0
  O  O21  1  0.57165861  0.15844524  0.53629043  1.0
  O  O22  1  0.80215343  0.47256728  0.58597501  1.0
  O  O23  1  0.19784657  0.52743272  0.41402499  1.0
  O  O24  1  0.42834139  0.84155476  0.46370957  1.0
  O  O25  1  0.30726657  0.98419722  0.09198971  1.0
  O  O26  1  0.47386911  0.25342193  0.17188273  1.0
  O  O27  1  0.90217032  0.38369064  0.95121016  1.0
  O  O28  1  0.94200939  0.78364951  0.66280416  1.0
  O  O29  1  0.17961666  0.10379063  0.70275204  1.0
  O  O30  1  0.67800851  0.61442696  0.20810056  1.0
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