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HEAS Data Platform · Materials Science Database

CoNi5O6

Alexandria ALEX

Alex-ID: agm034002477 · Space group: C2/m (#12)

Basic Information

Formula
CoNi5O6
Alex-ID
agm034002477
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.25
ų
Cell a
6.7041
Å
Cell b
6.7041
Å
Cell c
5.9923
Å
α angle
77.16
°
β angle
77.16
°
γ angle
25.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi5O6
Co
1.00 · 8.3%
Ni
5.00 · 41.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.9383
eV/atom
Corrected total energy
-77.0520
eV
Raw total energy
-60.1442
eV

Electronic Structure

Indirect band gap
1.9777
eV
Direct band gap
1.9975
eV
DOS at Fermi level
0.0000
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Co3O4 NiO Ni

Computed at

2024-10-25 16:13:13.620922

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: agm034002477).

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 agm034002477
data_agm034002477
_cell_length_a     6.70413
_cell_length_b     6.70413
_cell_length_c     5.99231
_cell_angle_alpha  77.16434
_cell_angle_beta   77.16434
_cell_angle_gamma  25.82827
_cell_volume       114.25061
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.83316 0.83316 0.83353 1.00000
  Ni2 Ni 0.16684 0.16684 0.16647 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.83325 0.83325 0.33285 1.00000
  Ni5 Ni 0.16675 0.16675 0.66715 1.00000
  O1 O 0.33199 0.33199 0.58428 1.00000
  O2 O 0.66686 0.66686 0.91673 1.00000
  O3 O 0.66801 0.66801 0.41572 1.00000
  O4 O 0.00014 0.00014 0.24663 1.00000
  O5 O 0.99986 0.99986 0.75337 1.00000
  O6 O 0.33314 0.33314 0.08327 1.00000
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