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Co(SeCl2)6

Alexandria ALEX

Alex-ID: agm006111303 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Co(SeCl2)6
Alex-ID
agm006111303
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
607.30
ų
Cell a
11.0261
Å
Cell b
11.0261
Å
Cell c
11.0261
Å
α angle
44.88
°
β angle
44.88
°
γ angle
44.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(SeCl2)6
Co
1.00 · 5.3%
Se
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-53.7724
eV
Raw total energy
-53.7724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_183_spg148

Decomposition

CoCl3 Co2(Se3Cl2)3 SeCl4

Computed at

2023-08-25 18:44:57.232246

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: agm006111303).

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 agm006111303
data_agm006111303
_cell_length_a     11.02606
_cell_length_b     11.02610
_cell_length_c     11.02611
_cell_angle_alpha  44.87838
_cell_angle_beta   44.87844
_cell_angle_gamma  44.87845
_cell_volume       607.29962
_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 0.00000 1.00000
  Se1 Se 0.10200 0.27088 0.45718 1.00000
  Se2 Se 0.72912 0.54282 0.89800 1.00000
  Se3 Se 0.54282 0.89800 0.72912 1.00000
  Se4 Se 0.89800 0.72912 0.54282 1.00000
  Se5 Se 0.27088 0.45718 0.10200 1.00000
  Se6 Se 0.45718 0.10200 0.27088 1.00000
  Cl1 Cl 0.59457 0.10037 0.66890 1.00000
  Cl2 Cl 0.10037 0.66890 0.59457 1.00000
  Cl3 Cl 0.66890 0.59457 0.10037 1.00000
  Cl4 Cl 0.40543 0.89963 0.33110 1.00000
  Cl5 Cl 0.89963 0.33110 0.40543 1.00000
  Cl6 Cl 0.33110 0.40543 0.89963 1.00000
  Cl7 Cl 0.21236 0.83532 0.82455 1.00000
  Cl8 Cl 0.17545 0.78764 0.16468 1.00000
  Cl9 Cl 0.16468 0.17545 0.78764 1.00000
  Cl10 Cl 0.78764 0.16468 0.17545 1.00000
  Cl11 Cl 0.82455 0.21236 0.83532 1.00000
  Cl12 Cl 0.83532 0.82455 0.21236 1.00000
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