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HEAS Data Platform · Materials Science Database

Li2Ni5O7

Alexandria ALEX

Alex-ID: agm005226783 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ni5O7
Alex-ID
agm005226783
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.65
ų
Cell a
5.0828
Å
Cell b
5.0828
Å
Cell c
6.5696
Å
α angle
82.35
°
β angle
82.35
°
γ angle
47.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni5O7
Li
2.00 · 14.3%
Ni
5.00 · 35.7%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.1515
eV/atom
Corrected total energy
-83.5762
eV
Raw total energy
-67.8401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0647
eV
DOS at Fermi level
4.3286
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B5C7_16_spg12

Decomposition

LiNi5O6 LiNi2O3

Computed at

2023-05-06 15:46:38.080227

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: agm005226783).

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 agm005226783
data_agm005226783
_cell_length_a     5.08277
_cell_length_b     5.08277
_cell_length_c     6.56963
_cell_angle_alpha  82.35207
_cell_angle_beta   82.35207
_cell_angle_gamma  47.92964
_cell_volume       124.64600
_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 0.56811 0.56811 0.78728 1.00000
  Li2 Li 0.43189 0.43189 0.21272 1.00000
  Ni1 Ni 0.28470 0.28470 0.64354 1.00000
  Ni2 Ni 0.85999 0.85999 0.93014 1.00000
  Ni3 Ni 0.14001 0.14001 0.06986 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  Ni5 Ni 0.71530 0.71530 0.35646 1.00000
  O1 O 0.79277 0.79277 0.63754 1.00000
  O2 O 0.06923 0.06923 0.78677 1.00000
  O3 O 0.34567 0.34567 0.92600 1.00000
  O4 O 0.93077 0.93077 0.21323 1.00000
  O5 O 0.65433 0.65433 0.07400 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.20723 0.20723 0.36246 1.00000
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