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Tl3BrF5

Alexandria ALEX

Alex-ID: agm005963584 · Space group: Cmmm (#65)

Basic Information

Formula
Tl3BrF5
Alex-ID
agm005963584
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
424.51
ų
Cell a
3.8101
Å
Cell b
7.9174
Å
Cell c
14.6187
Å
α angle
105.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3BrF5
Tl
6.00 · 33.3%
Br
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-1.8707
eV/atom
Corrected total energy
-65.4216
eV
Raw total energy
-65.4215
eV

Electronic Structure

Indirect band gap
1.4334
eV
Direct band gap
1.8234
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

Tl2BrF3 TlF2

Computed at

2023-07-31 19:49:25.272485

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: agm005963584).

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 agm005963584
data_agm005963584
_cell_length_a     3.81012
_cell_length_b     7.91740
_cell_length_c     14.61869
_cell_angle_alpha  105.71172
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.51422
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.30776 0.61552 1.00000
  Tl4 Tl 0.50000 0.16554 0.33108 1.00000
  Tl5 Tl 0.50000 0.83446 0.66892 1.00000
  Tl6 Tl 1.00000 0.69224 0.38448 1.00000
  Br1 Br 0.50000 0.38095 0.76190 1.00000
  Br2 Br 0.50000 0.61905 0.23810 1.00000
  F1 F 0.00000 0.26680 1.00000 1.00000
  F2 F 0.00000 0.73320 0.00000 1.00000
  F3 F 0.00000 0.03563 0.61401 1.00000
  F4 F 0.50000 0.26291 0.52582 1.00000
  F5 F 0.50000 0.95209 0.90417 1.00000
  F6 F 0.00000 0.57839 0.61401 1.00000
  F7 F 1.00000 0.42161 0.38599 1.00000
  F8 F 0.50000 0.04791 0.09583 1.00000
  F9 F 0.50000 0.73709 0.47418 1.00000
  F10 F 1.00000 0.96437 0.38599 1.00000
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