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Tl2Si

Alexandria ALEX

Alex-ID: agm005459299 · Space group: Cmcm (#63)

Basic Information

Formula
Tl2Si
Alex-ID
agm005459299
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.74
ų
Cell a
8.1645
Å
Cell b
8.1645
Å
Cell c
3.7454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Si
Tl
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.2427
eV/atom
Corrected total energy
-18.8551
eV
Raw total energy
-18.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1026
eV
DOS at Fermi level
2.3293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_87_spg63

Decomposition

Si Tl

Computed at

2023-03-21 23:29:34.151622

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: agm005459299).

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 agm005459299
data_agm005459299
_cell_length_a     8.16450
_cell_length_b     8.16450
_cell_length_c     3.74538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.25926
_cell_volume       175.73840
_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 0.89064 0.59469 0.75000 1.00000
  Tl2 Tl 0.10936 0.40531 0.25000 1.00000
  Tl3 Tl 0.59469 0.89064 0.75000 1.00000
  Tl4 Tl 0.40531 0.10936 0.25000 1.00000
  Si1 Si 0.12213 0.12213 0.75000 1.00000
  Si2 Si 0.87787 0.87787 0.25000 1.00000
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