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Tl3(CoCl4)2

Alexandria ALEX

Alex-ID: agm005602115 · Space group: R-3m (#166)

Basic Information

Formula
Tl3(CoCl4)2
Alex-ID
agm005602115
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.18
ų
Cell a
7.1394
Å
Cell b
7.1394
Å
Cell c
9.7528
Å
α angle
68.53
°
β angle
68.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CoCl4)2
Tl
3.00 · 23.1%
Co
2.00 · 15.4%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.1522
eV/atom
Corrected total energy
-46.3554
eV
Raw total energy
-46.3554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.3006
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Tl3Co2Cl9 Tl2CoCl4 CoCl3

Computed at

2023-06-15 16:27:36.913105

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: agm005602115).

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 agm005602115
data_agm005602115
_cell_length_a     7.13944
_cell_length_b     7.13943
_cell_length_c     9.75285
_cell_angle_alpha  68.53051
_cell_angle_beta   68.53040
_cell_angle_gamma  59.99969
_cell_volume       390.17717
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.20680 0.20680 0.37959 1.00000
  Tl3 Tl 0.79320 0.79320 0.62041 1.00000
  Co1 Co 0.40655 0.40655 0.78035 1.00000
  Co2 Co 0.59345 0.59345 0.21965 1.00000
  Cl1 Cl 0.32351 0.32351 0.02947 1.00000
  Cl2 Cl 0.67649 0.67649 0.97053 1.00000
  Cl3 Cl 0.26656 0.77132 0.69557 1.00000
  Cl4 Cl 0.77132 0.26656 0.69557 1.00000
  Cl5 Cl 0.26656 0.26656 0.69557 1.00000
  Cl6 Cl 0.22868 0.73344 0.30443 1.00000
  Cl7 Cl 0.73344 0.22868 0.30443 1.00000
  Cl8 Cl 0.73344 0.73344 0.30443 1.00000
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