Navigation

HEAS Data Platform · Materials Science Database

Tl(BrF4)2

Alexandria ALEX

Alex-ID: agm005995085 · Space group: P-1 (#2)

Basic Information

Formula
Tl(BrF4)2
Alex-ID
agm005995085
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.18
ų
Cell a
4.2687
Å
Cell b
6.7215
Å
Cell c
7.4551
Å
α angle
115.10
°
β angle
90.20
°
γ angle
93.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(BrF4)2
Tl
1.00 · 9.1%
Br
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-1.4080
eV/atom
Corrected total energy
-32.5643
eV
Raw total energy
-32.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.6987
Total magnetisation
0.1812
μB

Additional Information

Prototype ID

AB2C8_1624_spg2

Decomposition

Tl(BrF4)3 TlF3 Br

Computed at

2023-10-15 02:14:55.253666

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: agm005995085).

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 agm005995085
data_agm005995085
_cell_length_a     4.26869
_cell_length_b     6.72152
_cell_length_c     7.45511
_cell_angle_alpha  115.10295
_cell_angle_beta   90.19880
_cell_angle_gamma  93.69593
_cell_volume       193.18392
_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 0.00002 0.00000 0.99999 1.00000
  Br1 Br 0.17229 0.26765 0.61478 1.00000
  Br2 Br 0.82770 0.73236 0.38520 1.00000
  F1 F 0.33044 0.75274 0.39175 1.00000
  F2 F 0.66954 0.24727 0.60824 1.00000
  F3 F 0.83122 0.72763 0.12553 1.00000
  F4 F 0.16514 0.25153 0.35089 1.00000
  F5 F 0.34835 0.79882 0.91052 1.00000
  F6 F 0.16878 0.27238 0.87445 1.00000
  F7 F 0.83486 0.74846 0.64910 1.00000
  F8 F 0.65168 0.20117 0.08945 1.00000
Get direct link