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Li8(NiO2)5

Alexandria ALEX

Alex-ID: agm005256449 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li8(NiO2)5
Alex-ID
agm005256449
Elements
3
Sites
23
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.15
ų
Cell a
5.2740
Å
Cell b
5.0424
Å
Cell c
8.2816
Å
α angle
88.48
°
β angle
110.55
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(NiO2)5
Li
8.00 · 34.8%
Ni
5.00 · 21.7%
O
10.00 · 43.5%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-1.4851
eV/atom
Corrected total energy
-127.9701
eV
Raw total energy
-110.1272
eV

Electronic Structure

Indirect band gap
0.2455
eV
Direct band gap
0.4285
eV
DOS at Fermi level
0.5571
Total magnetisation
7.9996
μB

Additional Information

Prototype ID

A5B8C10_15_spg2

Decomposition

Li2NiO2 LiNiO2

Computed at

2024-10-16 20:07:42

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256449).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005256449
data_agm005256449
_cell_length_a     5.27404
_cell_length_b     5.04240
_cell_length_c     8.28163
_cell_angle_alpha  88.47721
_cell_angle_beta   110.54899
_cell_angle_gamma  90.90663
_cell_volume       206.14867
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.96162 0.86408 0.59418 1.00000
  Li2 Li 0.81266 0.11096 0.98362 1.00000
  Li3 Li 0.18734 0.88904 0.01638 1.00000
  Li4 Li 0.74927 0.87524 0.20465 1.00000
  Li5 Li 0.03838 0.13592 0.40582 1.00000
  Li6 Li 0.62804 0.11513 0.62296 1.00000
  Li7 Li 0.37196 0.88487 0.37704 1.00000
  Li8 Li 0.25073 0.12476 0.79535 1.00000
  Ni1 Ni 0.10681 0.48417 0.19850 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.29944 0.51977 0.60148 1.00000
  Ni4 Ni 0.89319 0.51583 0.80150 1.00000
  Ni5 Ni 0.70056 0.48023 0.39852 1.00000
  O1 O 0.20716 0.72791 0.80476 1.00000
  O2 O 0.85648 0.72191 0.02214 1.00000
  O3 O 0.42372 0.69365 0.19978 1.00000
  O4 O 0.57628 0.30635 0.80022 1.00000
  O5 O 0.03572 0.74140 0.40172 1.00000
  O6 O 0.14352 0.27809 0.97786 1.00000
  O7 O 0.64125 0.72548 0.60303 1.00000
  O8 O 0.79284 0.27209 0.19524 1.00000
  O9 O 0.35875 0.27452 0.39697 1.00000
  O10 O 0.96428 0.25860 0.59828 1.00000
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