Navigation

HEAS Data Platform · Materials Science Database

AlTlCoCl6

Alexandria ALEX

Alex-ID: agm005100017 · Space group: P312 (#149)

Basic Information

Formula
AlTlCoCl6
Alex-ID
agm005100017
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
245.64
ų
Cell a
6.2610
Å
Cell b
6.2671
Å
Cell c
7.2313
Å
α angle
90.41
°
β angle
90.21
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTlCoCl6
Al
1.00 · 11.1%
Tl
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-1.4714
eV/atom
Corrected total energy
-34.0016
eV
Raw total energy
-34.0016
eV

Electronic Structure

Indirect band gap
0.3570
eV
Direct band gap
0.3872
eV
DOS at Fermi level
1.5412
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

AlTlCl4 CoCl2

Computed at

2022-08-10 15:48:16.853202

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: agm005100017).

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 agm005100017
data_agm005100017
_cell_length_a     6.26101
_cell_length_b     6.26710
_cell_length_c     7.23131
_cell_angle_alpha  90.41174
_cell_angle_beta   90.20550
_cell_angle_gamma  59.96724
_cell_volume       245.64276
_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
  Al1 Al 0.33327 0.33336 0.49999 1.00000
  Tl1 Tl 0.99896 0.00051 0.99998 1.00000
  Co1 Co 0.66411 0.66794 0.49999 1.00000
  Cl1 Cl 0.01122 0.37110 0.31078 1.00000
  Cl2 Cl 0.36691 0.01130 0.68622 1.00000
  Cl3 Cl 0.62358 0.36534 0.68702 1.00000
  Cl4 Cl 0.01121 0.61767 0.68921 1.00000
  Cl5 Cl 0.36691 0.62177 0.31375 1.00000
  Cl6 Cl 0.62359 0.01107 0.31296 1.00000
Get direct link