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TlBr3

Alexandria ALEX

Alex-ID: agm002201539 · Space group: P-1 (#2)

Basic Information

Formula
TlBr3
Alex-ID
agm002201539
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.91
ų
Cell a
3.9488
Å
Cell b
12.8227
Å
Cell c
10.7166
Å
α angle
42.37
°
β angle
84.44
°
γ angle
104.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBr3
Tl
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-18.1152
eV
Raw total energy
-18.1152
eV

Electronic Structure

Indirect band gap
0.7723
eV
Direct band gap
0.7723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_60_spg2

Decomposition

TlBr2 Br

Computed at

2018-10-14 16:50:36

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: agm002201539).

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 agm002201539
data_agm002201539
_cell_length_a     3.94877
_cell_length_b     12.82267
_cell_length_c     10.71665
_cell_angle_alpha  42.36750
_cell_angle_beta   84.44370
_cell_angle_gamma  104.96691
_cell_volume       316.91061
_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 0.02209 0.65788 0.62545 1.00000
  Tl2 Tl 0.97788 0.34213 0.37451 1.00000
  Br1 Br 0.31742 0.90850 0.23100 1.00000
  Br2 Br 0.51674 0.74917 0.72182 1.00000
  Br3 Br 0.31585 0.40980 0.78540 1.00000
  Br4 Br 0.68263 0.09154 0.76896 1.00000
  Br5 Br 0.48327 0.25080 0.27823 1.00000
  Br6 Br 0.68413 0.59020 0.21463 1.00000
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