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Tl6Br5F2

Alexandria ALEX

Alex-ID: agm005648576 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tl6Br5F2
Alex-ID
agm005648576
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
852.64
ų
Cell a
4.2458
Å
Cell b
12.7584
Å
Cell c
15.7401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Br5F2
Tl
12.00 · 46.2%
Br
10.00 · 38.5%
F
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-1.1162
eV/atom
Corrected total energy
-79.8274
eV
Raw total energy
-79.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

TlBr2 Tl3F5 TlBr

Computed at

2023-06-19 17:55:04.747411

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: agm005648576).

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 agm005648576
data_agm005648576
_cell_length_a     4.24581
_cell_length_b     12.75840
_cell_length_c     15.74008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       852.63712
_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 0.16078 0.39777 1.00000
  Tl2 Tl 0.00000 0.83922 0.60223 1.00000
  Tl3 Tl 0.00000 0.66078 0.10223 1.00000
  Tl4 Tl 0.00000 0.33922 0.89777 1.00000
  Tl5 Tl 0.50000 0.32391 0.18255 1.00000
  Tl6 Tl 0.50000 0.67609 0.81745 1.00000
  Tl7 Tl 0.50000 0.82391 0.31745 1.00000
  Tl8 Tl 0.50000 0.17609 0.68255 1.00000
  Tl9 Tl 0.00000 0.48065 0.38092 1.00000
  Tl10 Tl 0.00000 0.51935 0.61908 1.00000
  Tl11 Tl 0.00000 0.98065 0.11908 1.00000
  Tl12 Tl 0.00000 0.01935 0.88092 1.00000
  Br1 Br 0.50000 0.32830 0.48146 1.00000
  Br2 Br 0.50000 0.67170 0.51854 1.00000
  Br3 Br 0.50000 0.82830 0.01854 1.00000
  Br4 Br 0.50000 0.17170 0.98146 1.00000
  Br5 Br 0.50000 0.57785 0.24710 1.00000
  Br6 Br 0.50000 0.42215 0.75290 1.00000
  Br7 Br 0.50000 0.07785 0.25290 1.00000
  Br8 Br 0.50000 0.92215 0.74710 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
  Br10 Br 0.50000 0.00000 0.50000 1.00000
  F1 F 0.00000 0.32538 0.28295 1.00000
  F2 F 0.00000 0.67462 0.71705 1.00000
  F3 F 0.00000 0.82538 0.21705 1.00000
  F4 F 0.00000 0.17462 0.78295 1.00000
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