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Co2NiSe6

Alexandria ALEX

Alex-ID: agm005689702 · Space group: C2/m (#12)

Basic Information

Formula
Co2NiSe6
Alex-ID
agm005689702
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.05
ų
Cell a
3.6178
Å
Cell b
5.6893
Å
Cell c
11.4940
Å
α angle
124.43
°
β angle
90.00
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2NiSe6
Co
2.00 · 22.2%
Ni
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.2701
eV/atom
Corrected total energy
-43.4062
eV
Raw total energy
-43.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
4.6785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2169_spg12

Decomposition

NiSe2 CoSe2

Computed at

2023-07-06 21:37:34.940961

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: agm005689702).

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 agm005689702
data_agm005689702
_cell_length_a     3.61784
_cell_length_b     5.68933
_cell_length_c     11.49404
_cell_angle_alpha  124.43457
_cell_angle_beta   90.00199
_cell_angle_gamma  108.53741
_cell_volume       180.04586
_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 0.66712 0.33425 0.83367 1.00000
  Co2 Co 0.33288 0.66575 0.16633 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.99407 0.98815 0.70591 1.00000
  Se2 Se 0.65800 0.31600 0.03523 1.00000
  Se3 Se 0.34200 0.68400 0.96477 1.00000
  Se4 Se 0.67795 0.35589 0.63357 1.00000
  Se5 Se 0.32205 0.64411 0.36643 1.00000
  Se6 Se 0.00593 0.01185 0.29409 1.00000
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