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CoBi2Cl

Alexandria ALEX

Alex-ID: agm002815212 · Space group: I-42d (#122)

Basic Information

Formula
CoBi2Cl
Alex-ID
agm002815212
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
249.85
ų
Cell a
6.3311
Å
Cell b
6.3311
Å
Cell c
7.6745
Å
α angle
65.64
°
β angle
65.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoBi2Cl
Co
2.00 · 25.0%
Bi
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4465
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-32.5358
eV
Raw total energy
-32.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2287
eV
DOS at Fermi level
0.4714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

BiCl3 Co Bi

Computed at

2016-03-17 06:40:14

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: agm002815212).

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 agm002815212
data_agm002815212
_cell_length_a     6.33106
_cell_length_b     6.33106
_cell_length_c     7.67448
_cell_angle_alpha  65.63962
_cell_angle_beta   65.63962
_cell_angle_gamma  90.00000
_cell_volume       249.85303
_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
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.71786 0.12500 0.25000 1.00000
  Bi2 Bi 0.03214 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.28214 0.75000 1.00000
  Bi4 Bi 0.87500 0.96786 0.75000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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