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CoCl5

Alexandria ALEX

Alex-ID: agm099796973 · Space group: P1 (#1)

Basic Information

Formula
CoCl5
Alex-ID
agm099796973
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.08
ų
Cell a
4.2300
Å
Cell b
7.1567
Å
Cell c
7.8113
Å
α angle
86.79
°
β angle
108.34
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCl5
Co
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.7191
eV/atom
Corrected total energy
-17.7078
eV
Raw total energy
-17.7078
eV

Electronic Structure

Indirect band gap
0.1225
eV
Direct band gap
0.1657
eV
DOS at Fermi level
3.8566
Total magnetisation
3.9267
μB

Additional Information

Prototype ID

AB5_1217_spg1

Decomposition

CoCl4 Co2Cl13

Computed at

2025-04-03 19:27:07

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: agm099796973).

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 agm099796973
data_agm099796973
_cell_length_a     4.23005
_cell_length_b     7.15675
_cell_length_c     7.81132
_cell_angle_alpha  86.78772
_cell_angle_beta   108.34183
_cell_angle_gamma  90.08902
_cell_volume       224.07601
_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 0.25690 0.09749 0.01181 1.00000
  Cl1 Cl 0.27560 0.38965 0.04000 1.00000
  Cl2 Cl 0.11208 0.97908 0.75771 1.00000
  Cl3 Cl 0.00912 0.50450 0.47598 1.00000
  Cl4 Cl 0.51120 0.53253 0.57079 1.00000
  Cl5 Cl 0.83510 0.99675 0.14372 1.00000
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