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Li2CoCl6

Alexandria ALEX

Alex-ID: agm003486563 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Li2CoCl6
Alex-ID
agm003486563
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
369.06
ų
Cell a
5.8326
Å
Cell b
5.8326
Å
Cell c
10.8484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CoCl6
Li
4.00 · 22.2%
Co
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-1.3471
eV/atom
Corrected total energy
-61.1965
eV
Raw total energy
-61.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5144
Total magnetisation
2.0673
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

CoCl4 LiCl

Computed at

2022-02-28 09:59:32.293392

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: agm003486563).

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 agm003486563
data_agm003486563
_cell_length_a     5.83262
_cell_length_b     5.83262
_cell_length_c     10.84843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.05790
_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
  Li1 Li 0.00000 0.00000 0.33022 1.00000
  Li2 Li 0.50000 0.50000 0.83022 1.00000
  Li3 Li 0.50000 0.50000 0.16978 1.00000
  Li4 Li 0.00000 0.00000 0.66978 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.31303 0.31303 0.34849 1.00000
  Cl2 Cl 0.68697 0.68697 0.34849 1.00000
  Cl3 Cl 0.18697 0.81303 0.84849 1.00000
  Cl4 Cl 0.81303 0.18697 0.84849 1.00000
  Cl5 Cl 0.18697 0.81303 0.15151 1.00000
  Cl6 Cl 0.81303 0.18697 0.15151 1.00000
  Cl7 Cl 0.31303 0.31303 0.65151 1.00000
  Cl8 Cl 0.68697 0.68697 0.65151 1.00000
  Cl9 Cl 0.27268 0.27268 0.00000 1.00000
  Cl10 Cl 0.72732 0.72732 0.00000 1.00000
  Cl11 Cl 0.22732 0.77268 0.50000 1.00000
  Cl12 Cl 0.77268 0.22732 0.50000 1.00000
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