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Li7Co3(NiO6)2

Alexandria ALEX

Alex-ID: agm009528892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li7Co3(NiO6)2
Alex-ID
agm009528892
Elements
4
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.92
ų
Cell a
7.7041
Å
Cell b
7.7041
Å
Cell c
10.0804
Å
α angle
69.55
°
β angle
69.55
°
γ angle
21.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Co3(NiO6)2
Li
7.00 · 29.2%
Co
3.00 · 12.5%
Ni
2.00 · 8.3%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-1.5733
eV/atom
Corrected total energy
-143.5936
eV
Raw total energy
-125.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
6.2626
Total magnetisation
4.7671
μB

Additional Information

Prototype ID

A2B3C7D12_33_spg2

Decomposition

LiNi2O3 Li2CoO3

Computed at

2024-05-04 12:36:42.209237

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: agm009528892).

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 agm009528892
data_agm009528892
_cell_length_a     7.70412
_cell_length_b     7.70412
_cell_length_c     10.08036
_cell_angle_alpha  69.54976
_cell_angle_beta   69.54976
_cell_angle_gamma  21.49777
_cell_volume       204.92359
_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 0.16710 0.16710 0.07525 1.00000
  Li2 Li 0.16368 0.16368 0.58661 1.00000
  Li3 Li 0.50169 0.50169 0.22634 1.00000
  Li4 Li 0.49831 0.49831 0.77366 1.00000
  Li5 Li 0.83290 0.83290 0.92475 1.00000
  Li6 Li 0.83632 0.83632 0.41339 1.00000
  Li7 Li 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66466 0.66466 0.33165 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.33534 0.33534 0.66835 1.00000
  Ni1 Ni 0.66526 0.66526 0.83251 1.00000
  Ni2 Ni 0.33474 0.33474 0.16749 1.00000
  O1 O 0.25091 0.25091 0.85794 1.00000
  O2 O 0.24509 0.24509 0.36397 1.00000
  O3 O 0.59363 0.59363 0.02307 1.00000
  O4 O 0.57916 0.57916 0.52375 1.00000
  O5 O 0.91699 0.91699 0.69601 1.00000
  O6 O 0.90968 0.90968 0.20867 1.00000
  O7 O 0.08301 0.08301 0.30399 1.00000
  O8 O 0.09032 0.09032 0.79133 1.00000
  O9 O 0.42084 0.42084 0.47625 1.00000
  O10 O 0.40637 0.40637 0.97693 1.00000
  O11 O 0.74909 0.74909 0.14206 1.00000
  O12 O 0.75491 0.75491 0.63603 1.00000
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