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TlSi2

Alexandria ALEX

Alex-ID: agm005459151 · Space group: C2/m (#12)

Basic Information

Formula
TlSi2
Alex-ID
agm005459151
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.52
ų
Cell a
7.5535
Å
Cell b
7.5535
Å
Cell c
7.3738
Å
α angle
52.85
°
β angle
52.85
°
γ angle
25.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSi2
Tl
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4110
eV/atom
Formation energy
0.4110
eV/atom
Corrected total energy
-23.9589
eV
Raw total energy
-23.9589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1308
eV
DOS at Fermi level
1.4081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_317_spg8

Decomposition

Si Tl

Computed at

2023-03-21 22:49:12.562219

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: agm005459151).

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 agm005459151
data_agm005459151
_cell_length_a     7.55353
_cell_length_b     7.55353
_cell_length_c     7.37381
_cell_angle_alpha  52.85204
_cell_angle_beta   52.85204
_cell_angle_gamma  25.15937
_cell_volume       140.51590
_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 0.84565 0.84565 0.19290 1.00000
  Tl2 Tl 0.15435 0.15435 0.80710 1.00000
  Si1 Si 0.44897 0.44897 0.72168 1.00000
  Si2 Si 0.10800 0.10800 0.45082 1.00000
  Si3 Si 0.89200 0.89200 0.54918 1.00000
  Si4 Si 0.55103 0.55103 0.27832 1.00000
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