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TlSi

Alexandria ALEX

Alex-ID: agm005459302 · Space group: Cm (#8)

Basic Information

Formula
TlSi
Alex-ID
agm005459302
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.27
ų
Cell a
6.6653
Å
Cell b
6.6653
Å
Cell c
7.1930
Å
α angle
70.63
°
β angle
70.63
°
γ angle
30.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSi
Tl
3.00 · 50.0%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
0.3182
eV/atom
Corrected total energy
-21.4586
eV
Raw total energy
-21.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_47_spg8

Decomposition

Si Tl

Computed at

2023-03-21 23:46:56.178981

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: agm005459302).

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 agm005459302
data_agm005459302
_cell_length_a     6.66532
_cell_length_b     6.66532
_cell_length_c     7.19301
_cell_angle_alpha  70.63021
_cell_angle_beta   70.63021
_cell_angle_gamma  30.49250
_cell_volume       152.27066
_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 0.30332 0.30332 0.42467 1.00000
  Tl2 Tl 0.01333 0.01333 0.54053 1.00000
  Tl3 Tl 0.29769 0.29769 0.95625 1.00000
  Si1 Si 0.00486 0.00486 0.98823 1.00000
  Si2 Si 0.63520 0.63520 0.78100 1.00000
  Si3 Si 0.57894 0.57894 0.14265 1.00000
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