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Tl2SiAu4

Alexandria ALEX

Alex-ID: agm005990751 · Space group: C2/m (#12)

Basic Information

Formula
Tl2SiAu4
Alex-ID
agm005990751
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.16
ų
Cell a
6.4333
Å
Cell b
6.7966
Å
Cell c
8.9789
Å
α angle
108.58
°
β angle
89.94
°
γ angle
118.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SiAu4
Tl
4.00 · 28.6%
Si
2.00 · 14.3%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-47.4806
eV
Raw total energy
-47.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1266
eV
DOS at Fermi level
3.8046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3295_spg12

Decomposition

Tl2SiAu4

Computed at

2023-10-16 03:15:59

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: agm005990751).

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 agm005990751
data_agm005990751
_cell_length_a     6.43328
_cell_length_b     6.79658
_cell_length_c     8.97889
_cell_angle_alpha  108.57674
_cell_angle_beta   89.94200
_cell_angle_gamma  118.34843
_cell_volume       322.15536
_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 0.13513 0.27148 0.98443 1.00000
  Tl2 Tl 0.86487 0.72852 0.01557 1.00000
  Tl3 Tl 0.89154 0.78293 0.61379 1.00000
  Tl4 Tl 0.10846 0.21707 0.38621 1.00000
  Si1 Si 0.31749 0.63377 0.77585 1.00000
  Si2 Si 0.68251 0.36623 0.22415 1.00000
  Au1 Au 0.45030 0.34338 0.69261 1.00000
  Au2 Au 0.40912 0.81704 0.06421 1.00000
  Au3 Au 0.59088 0.18296 0.93579 1.00000
  Au4 Au 0.89345 0.34394 0.69287 1.00000
  Au5 Au 0.55838 0.11663 0.38729 1.00000
  Au6 Au 0.10655 0.65606 0.30713 1.00000
  Au7 Au 0.54970 0.65662 0.30739 1.00000
  Au8 Au 0.44162 0.88337 0.61271 1.00000
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