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Tl5(SiAu2)2

Alexandria ALEX

Alex-ID: agm005668387 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(SiAu2)2
Alex-ID
agm005668387
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.30
ų
Cell a
4.5307
Å
Cell b
8.7457
Å
Cell c
7.8681
Å
α angle
100.31
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(SiAu2)2
Tl
5.00 · 45.5%
Si
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-35.6968
eV
Raw total energy
-35.6968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1106_spg12

Decomposition

Tl2Au Tl2SiAu4 Si

Computed at

2023-06-22 15:53:57.002834

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: agm005668387).

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 agm005668387
data_agm005668387
_cell_length_a     4.53074
_cell_length_b     8.74575
_cell_length_c     7.86808
_cell_angle_alpha  100.31465
_cell_angle_beta   106.73337
_cell_angle_gamma  90.00000
_cell_volume       293.30318
_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 0.16728 0.05888 0.33456 1.00000
  Tl2 Tl 0.83272 0.94112 0.66544 1.00000
  Tl3 Tl 0.18201 0.59482 0.36402 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.81799 0.40518 0.63598 1.00000
  Si1 Si 0.48912 0.62811 0.97823 1.00000
  Si2 Si 0.51088 0.37189 0.02177 1.00000
  Au1 Au 0.64304 0.79680 0.28607 1.00000
  Au2 Au 0.95462 0.70282 0.90923 1.00000
  Au3 Au 0.35696 0.20320 0.71393 1.00000
  Au4 Au 0.04538 0.29718 0.09077 1.00000
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