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TlSi7

Alexandria ALEX

Alex-ID: agm005490671 · Space group: Fm-3m (#225)

Basic Information

Formula
TlSi7
Alex-ID
agm005490671
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
136.88
ų
Cell a
5.7847
Å
Cell b
5.7847
Å
Cell c
5.7847
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSi7
Tl
1.00 · 12.5%
Si
7.00 · 87.5%

Energy & Stability

Energy above hull
0.7264
eV/atom
Formation energy
0.7264
eV/atom
Corrected total energy
-34.5161
eV
Raw total energy
-34.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Si Tl

Computed at

2023-03-19 04:14:21.805805

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: agm005490671).

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 agm005490671
data_agm005490671
_cell_length_a     5.78469
_cell_length_b     5.78469
_cell_length_c     5.78469
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       136.87533
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
  Si5 Si 0.00000 0.50000 0.00000 1.00000
  Si6 Si 0.00000 0.50000 0.50000 1.00000
  Si7 Si 0.50000 0.50000 0.50000 1.00000
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