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Tl2Tc(Br2F)2

Alexandria ALEX

Alex-ID: agm004565124 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Tc(Br2F)2
Alex-ID
agm004565124
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.08
ų
Cell a
7.0443
Å
Cell b
6.9452
Å
Cell c
6.9452
Å
α angle
65.26
°
β angle
62.23
°
γ angle
62.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Tc(Br2F)2
Tl
2.00 · 22.2%
Tc
1.00 · 11.1%
Br
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.2007
eV/atom
Corrected total energy
-35.4378
eV
Raw total energy
-35.4378
eV

Electronic Structure

Indirect band gap
0.5946
eV
Direct band gap
0.9720
eV
DOS at Fermi level
-0.1700
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Tl2TcBr6 Tl2TcF6

Computed at

2022-06-19 13:57:52.656523

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: agm004565124).

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 agm004565124
data_agm004565124
_cell_length_a     7.04430
_cell_length_b     6.94521
_cell_length_c     6.94521
_cell_angle_alpha  65.25869
_cell_angle_beta   62.23360
_cell_angle_gamma  62.23360
_cell_volume       257.08273
_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 0.20773 0.73719 0.73719 1.00000
  Tl2 Tl 0.79227 0.26281 0.26281 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.29526 0.71537 0.19790 1.00000
  Br2 Br 0.70474 0.80210 0.28463 1.00000
  Br3 Br 0.70474 0.28463 0.80210 1.00000
  Br4 Br 0.29526 0.19790 0.71537 1.00000
  F1 F 0.24601 0.19465 0.19465 1.00000
  F2 F 0.75399 0.80535 0.80535 1.00000
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