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Co2Se3Cl

Alexandria ALEX

Alex-ID: agm005877656 · Space group: C2/m (#12)

Basic Information

Formula
Co2Se3Cl
Alex-ID
agm005877656
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.31
ų
Cell a
3.4144
Å
Cell b
6.7537
Å
Cell c
10.6473
Å
α angle
85.59
°
β angle
80.77
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Se3Cl
Co
4.00 · 33.3%
Se
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-56.9694
eV
Raw total energy
-56.9694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
7.6010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

CoSeCl CoSe2

Computed at

2023-08-17 07:27:27.395896

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: agm005877656).

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 agm005877656
data_agm005877656
_cell_length_a     3.41438
_cell_length_b     6.75367
_cell_length_c     10.64727
_cell_angle_alpha  85.59462
_cell_angle_beta   80.77334
_cell_angle_gamma  75.35795
_cell_volume       234.30544
_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 0.24231 0.63790 0.87747 1.00000
  Co2 Co 0.75769 0.36210 0.12253 1.00000
  Co3 Co 0.73912 0.89148 0.63027 1.00000
  Co4 Co 0.26088 0.10852 0.36973 1.00000
  Se1 Se 0.12586 0.97013 0.77816 1.00000
  Se2 Se 0.87414 0.02987 0.22184 1.00000
  Se3 Se 0.35940 0.30236 0.97885 1.00000
  Se4 Se 0.64060 0.69764 0.02115 1.00000
  Se5 Se 0.64280 0.19764 0.51677 1.00000
  Se6 Se 0.35720 0.80236 0.48323 1.00000
  Cl1 Cl 0.85758 0.55503 0.72981 1.00000
  Cl2 Cl 0.14242 0.44497 0.27019 1.00000
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