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TlSiTeBrF

Alexandria ALEX

Alex-ID: agm002063545 · Space group: Cm (#8)

Basic Information

Formula
TlSiTeBrF
Alex-ID
agm002063545
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
299.71
ų
Cell a
5.5647
Å
Cell b
3.8690
Å
Cell c
14.6604
Å
α angle
90.00
°
β angle
108.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSiTeBrF
Tl
2.00 · 20.0%
Te
2.00 · 20.0%
Si
2.00 · 20.0%
Br
2.00 · 20.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
-0.9655
eV/atom
Corrected total energy
-37.7041
eV
Raw total energy
-37.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_660_spg8

Decomposition

SiTe2 TlBr SiF4 Si

Computed at

2021-10-30 07:00:58

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: agm002063545).

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 agm002063545
data_agm002063545
_cell_length_a     5.56472
_cell_length_b     3.86905
_cell_length_c     14.66035
_cell_angle_alpha  90.00000
_cell_angle_beta   108.28032
_cell_angle_gamma  90.00000
_cell_volume       299.71018
_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 0.19849 0.00000 0.43550 1.00000
  Tl2 Tl 0.19849 0.50000 0.93550 1.00000
  Te1 Te 0.17349 0.00000 0.66600 1.00000
  Te2 Te 0.17349 0.50000 0.16600 1.00000
  Si1 Si 0.44024 0.00000 0.26381 1.00000
  Si2 Si 0.44024 0.50000 0.76381 1.00000
  Br1 Br 0.70320 0.00000 0.92978 1.00000
  Br2 Br 0.70320 0.50000 0.42978 1.00000
  F1 F 0.71581 0.00000 0.24504 1.00000
  F2 F 0.71581 0.50000 0.74504 1.00000
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