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HEAS Data Platform · Materials Science Database

Co2PbCl6

Alexandria ALEX

Alex-ID: agm005659340 · Space group: C2/m (#12)

Basic Information

Formula
Co2PbCl6
Alex-ID
agm005659340
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.49
ų
Cell a
3.8615
Å
Cell b
6.8266
Å
Cell c
10.8228
Å
α angle
96.91
°
β angle
90.00
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2PbCl6
Co
2.00 · 22.2%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.0993
eV/atom
Corrected total energy
-35.3727
eV
Raw total energy
-35.3727
eV

Electronic Structure

Indirect band gap
0.1747
eV
Direct band gap
0.1814
eV
DOS at Fermi level
1.1183
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_693_spg12

Decomposition

PbCl2 CoCl2

Computed at

2023-07-06 17:52:09.139622

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: agm005659340).

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 agm005659340
data_agm005659340
_cell_length_a     3.86147
_cell_length_b     6.82663
_cell_length_c     10.82276
_cell_angle_alpha  96.91062
_cell_angle_beta   90.00002
_cell_angle_gamma  106.42884
_cell_volume       271.48739
_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 0.29114 0.58229 0.77366 1.00000
  Co2 Co 0.70886 0.41771 0.22634 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.12039 0.24078 0.74144 1.00000
  Cl2 Cl 0.15367 0.30734 0.12471 1.00000
  Cl3 Cl 0.84633 0.69266 0.87529 1.00000
  Cl4 Cl 0.35873 0.71746 0.58771 1.00000
  Cl5 Cl 0.64127 0.28254 0.41229 1.00000
  Cl6 Cl 0.87961 0.75922 0.25856 1.00000
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