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TlBiBr4

Alexandria ALEX

Alex-ID: agm005756722 · Space group: C2/m (#12)

Basic Information

Formula
TlBiBr4
Alex-ID
agm005756722
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.44
ų
Cell a
4.3573
Å
Cell b
7.1517
Å
Cell c
8.5139
Å
α angle
102.09
°
β angle
90.00
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBiBr4
Tl
1.00 · 16.7%
Bi
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.7644
eV/atom
Corrected total energy
-17.5250
eV
Raw total energy
-17.5250
eV

Electronic Structure

Indirect band gap
1.8476
eV
Direct band gap
2.0320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_153_spg12

Decomposition

Tl3BiBr6 BiBr3

Computed at

2023-07-27 07:50:49.101430

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: agm005756722).

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 agm005756722
data_agm005756722
_cell_length_a     4.35733
_cell_length_b     7.15168
_cell_length_c     8.51386
_cell_angle_alpha  102.09423
_cell_angle_beta   90.00209
_cell_angle_gamma  107.78121
_cell_volume       246.44497
_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 0.50015 0.00006 0.50002 1.00000
  Bi1 Bi 0.99994 0.99996 0.99999 1.00000
  Br1 Br 0.87665 0.75429 0.68201 1.00000
  Br2 Br 0.12340 0.24569 0.31792 1.00000
  Br3 Br 0.37611 0.75316 0.08867 1.00000
  Br4 Br 0.62367 0.24676 0.91133 1.00000
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