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Tl2TcClF5

Alexandria ALEX

Alex-ID: agm005167906 · Space group: I4mm (#107)

Basic Information

Formula
Tl2TcClF5
Alex-ID
agm005167906
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
187.65
ų
Cell a
6.3642
Å
Cell b
6.3642
Å
Cell c
6.3642
Å
α angle
93.68
°
β angle
117.90
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2TcClF5
Tl
2.00 · 22.2%
Tc
1.00 · 11.1%
Cl
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-2.1791
eV/atom
Corrected total energy
-43.0674
eV
Raw total energy
-43.0674
eV

Electronic Structure

Indirect band gap
1.5559
eV
Direct band gap
1.6986
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Tl2TcCl6 Tl2TcF6

Computed at

2023-01-20 12:01:50.695817

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: agm005167906).

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 agm005167906
data_agm005167906
_cell_length_a     6.36422
_cell_length_b     6.36422
_cell_length_c     6.36422
_cell_angle_alpha  93.68299
_cell_angle_beta   117.89690
_cell_angle_gamma  117.89690
_cell_volume       187.64725
_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 0.50000 0.26037 0.76037 1.00000
  Tl2 Tl 0.50000 0.76037 0.26037 1.00000
  Tc1 Tc 0.00000 0.00272 0.00272 1.00000
  Cl1 Cl 1.00000 0.73085 0.73085 1.00000
  F1 F 0.42419 0.21635 0.21635 1.00000
  F2 F 0.57581 0.79216 0.79216 1.00000
  F3 F 1.00000 0.79216 0.21635 1.00000
  F4 F 1.00000 0.21635 0.79216 1.00000
  F5 F 1.00000 0.22869 0.22869 1.00000
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