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TlCoTcCl6

Alexandria ALEX

Alex-ID: agm005100012 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
TlCoTcCl6
Alex-ID
agm005100012
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
249.14
ų
Cell a
6.2989
Å
Cell b
6.2991
Å
Cell c
7.2504
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCoTcCl6
Tl
1.00 · 11.1%
Co
1.00 · 11.1%
Tc
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.0771
eV/atom
Corrected total energy
-37.0730
eV
Raw total energy
-37.0730
eV

Electronic Structure

Indirect band gap
0.0849
eV
Direct band gap
0.1034
eV
DOS at Fermi level
8.6569
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Tl2TcCl6 CoCl2 Co TcCl3

Computed at

2022-08-12 11:17:27.890012

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: agm005100012).

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 agm005100012
data_agm005100012
_cell_length_a     6.29885
_cell_length_b     6.29914
_cell_length_c     7.25038
_cell_angle_alpha  89.99783
_cell_angle_beta   89.99088
_cell_angle_gamma  60.00185
_cell_volume       249.13923
_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 0.99998 0.99999 0.99999 1.00000
  Co1 Co 0.66666 0.66659 0.49999 1.00000
  Tc1 Tc 0.33328 0.33342 0.49999 1.00000
  Cl1 Cl 0.00652 0.36334 0.31168 1.00000
  Cl2 Cl 0.36323 0.00653 0.68819 1.00000
  Cl3 Cl 0.63007 0.36338 0.68832 1.00000
  Cl4 Cl 0.00643 0.63018 0.68826 1.00000
  Cl5 Cl 0.36337 0.63014 0.31169 1.00000
  Cl6 Cl 0.63021 0.00650 0.31180 1.00000
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