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TlSiBr

Alexandria ALEX

Alex-ID: agm002020429 · Space group: Pm (#6)

Basic Information

Formula
TlSiBr
Alex-ID
agm002020429
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
212.02
ų
Cell a
5.7625
Å
Cell b
3.8607
Å
Cell c
9.5507
Å
α angle
90.00
°
β angle
93.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSiBr
Tl
2.00 · 33.3%
Si
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4079
eV/atom
Formation energy
-0.1676
eV/atom
Corrected total energy
-19.9299
eV
Raw total energy
-19.9299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
0.9354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6934_spg6

Decomposition

Si TlBr

Computed at

2021-11-13 07:34:34.066126

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: agm002020429).

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 agm002020429
data_agm002020429
_cell_length_a     5.76254
_cell_length_b     3.86066
_cell_length_c     9.55068
_cell_angle_alpha  90.00000
_cell_angle_beta   93.77208
_cell_angle_gamma  90.00000
_cell_volume       212.01550
_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 0.95773 0.50000 0.87352 1.00000
  Tl2 Tl 0.47471 0.50000 0.53355 1.00000
  Si1 Si 0.87984 0.00000 0.42395 1.00000
  Si2 Si 0.99197 0.50000 0.54364 1.00000
  Br1 Br 0.51320 0.00000 0.80766 1.00000
  Br2 Br 0.78470 0.00000 0.18721 1.00000
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