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Co(NiSe3)2

Alexandria ALEX

Alex-ID: agm005689694 · Space group: C2/m (#12)

Basic Information

Formula
Co(NiSe3)2
Alex-ID
agm005689694
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.37
ų
Cell a
3.6200
Å
Cell b
5.7728
Å
Cell c
11.5603
Å
α angle
124.79
°
β angle
90.00
°
γ angle
108.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(NiSe3)2
Co
1.00 · 11.1%
Ni
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-42.0631
eV
Raw total energy
-42.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2169_spg12

Decomposition

NiSe2 CoSe2

Computed at

2023-07-06 22:33:10.969105

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: agm005689694).

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 agm005689694
data_agm005689694
_cell_length_a     3.61995
_cell_length_b     5.77281
_cell_length_c     11.56033
_cell_angle_alpha  124.78914
_cell_angle_beta   90.00016
_cell_angle_gamma  108.27227
_cell_volume       183.37147
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66716 0.33432 0.83285 1.00000
  Ni2 Ni 0.33284 0.66568 0.16715 1.00000
  Se1 Se 0.99137 0.98274 0.69966 1.00000
  Se2 Se 0.65744 0.31488 0.03524 1.00000
  Se3 Se 0.34256 0.68512 0.96476 1.00000
  Se4 Se 0.67266 0.34531 0.62797 1.00000
  Se5 Se 0.32734 0.65469 0.37203 1.00000
  Se6 Se 0.00863 0.01726 0.30034 1.00000
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