Navigation

HEAS Data Platform · Materials Science Database

Co3Cl

Alexandria ALEX

Alex-ID: agm005496706 · Space group: Cmcm (#63)

Basic Information

Formula
Co3Cl
Alex-ID
agm005496706
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
108.67
ų
Cell a
5.2867
Å
Cell b
5.2867
Å
Cell c
3.9179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Cl
Co
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7709
eV/atom
Formation energy
0.4128
eV/atom
Corrected total energy
-41.9480
eV
Raw total energy
-41.9480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.8595
Total magnetisation
10.7119
μB

Additional Information

Prototype ID

AB3_1703_spg63

Decomposition

CoCl2 Co

Computed at

2023-03-18 17:51:32.653776

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: agm005496706).

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 agm005496706
data_agm005496706
_cell_length_a     5.28672
_cell_length_b     5.28672
_cell_length_c     3.91787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.06711
_cell_volume       108.67025
_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 0.19732 0.80268 0.75000 1.00000
  Co2 Co 0.80268 0.19732 0.25000 1.00000
  Co3 Co 0.74158 0.90490 0.75000 1.00000
  Co4 Co 0.25842 0.09510 0.25000 1.00000
  Co5 Co 0.90490 0.74158 0.25000 1.00000
  Co6 Co 0.09510 0.25842 0.75000 1.00000
  Cl1 Cl 0.64122 0.35878 0.75000 1.00000
  Cl2 Cl 0.35878 0.64122 0.25000 1.00000
Get direct link