Navigation

HEAS Data Platform · Materials Science Database

Tl(CoCl3)2

Alexandria ALEX

Alex-ID: agm005659274 · Space group: C2/c (#15)

Basic Information

Formula
Tl(CoCl3)2
Alex-ID
agm005659274
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
583.83
ų
Cell a
6.3480
Å
Cell b
9.6480
Å
Cell c
9.6480
Å
α angle
91.00
°
β angle
83.84
°
γ angle
83.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CoCl3)2
Tl
2.00 · 11.1%
Co
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-1.0492
eV/atom
Corrected total energy
-67.1587
eV
Raw total energy
-67.1587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.5295
Total magnetisation
14.0009
μB

Additional Information

Prototype ID

AB2C6_831_spg15

Decomposition

Tl2CoCl4 CoCl2 CoCl3

Computed at

2023-07-06 18:02:54.928513

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: agm005659274).

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 agm005659274
data_agm005659274
_cell_length_a     6.34795
_cell_length_b     9.64800
_cell_length_c     9.64800
_cell_angle_alpha  91.00416
_cell_angle_beta   83.83941
_cell_angle_gamma  83.83941
_cell_volume       583.83489
_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
  Tl1 Tl 0.25000 0.13298 0.86702 1.00000
  Tl2 Tl 0.75000 0.86702 0.13298 1.00000
  Co1 Co 0.24308 0.63115 0.78364 1.00000
  Co2 Co 0.25692 0.21636 0.36885 1.00000
  Co3 Co 0.75692 0.36885 0.21636 1.00000
  Co4 Co 0.74308 0.78364 0.63115 1.00000
  Cl1 Cl 0.41680 0.72195 0.59640 1.00000
  Cl2 Cl 0.08320 0.40360 0.27805 1.00000
  Cl3 Cl 0.58320 0.27805 0.40360 1.00000
  Cl4 Cl 0.91680 0.59640 0.72195 1.00000
  Cl5 Cl 0.90417 0.82160 0.42889 1.00000
  Cl6 Cl 0.59583 0.57111 0.17840 1.00000
  Cl7 Cl 0.09583 0.17840 0.57111 1.00000
  Cl8 Cl 0.40417 0.42889 0.82160 1.00000
  Cl9 Cl 0.20880 0.78394 0.95699 1.00000
  Cl10 Cl 0.29120 0.04301 0.21606 1.00000
  Cl11 Cl 0.79120 0.21606 0.04301 1.00000
  Cl12 Cl 0.70880 0.95699 0.78394 1.00000
Get direct link