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Tl2SiAu2

Alexandria ALEX

Alex-ID: agm005828748 · Space group: Cccm (#66)

Basic Information

Formula
Tl2SiAu2
Alex-ID
agm005828748
Elements
3
Sites
10
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
243.82
ų
Cell a
9.5029
Å
Cell b
6.8993
Å
Cell c
5.1292
Å
α angle
90.10
°
β angle
90.00
°
γ angle
133.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SiAu2
Tl
4.00 · 40.0%
Si
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.0423
eV/atom
Corrected total energy
-33.8436
eV
Raw total energy
-33.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.4349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3055_spg66

Decomposition

Tl2Au Tl2SiAu4 Si

Computed at

2023-08-04 10:12:22.890790

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: agm005828748).

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 agm005828748
data_agm005828748
_cell_length_a     9.50285
_cell_length_b     6.89926
_cell_length_c     5.12919
_cell_angle_alpha  90.10038
_cell_angle_beta   89.99998
_cell_angle_gamma  133.52625
_cell_volume       243.82444
_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 0.49924 0.25711 0.49990 1.00000
  Tl2 Tl 0.24213 0.74289 0.00010 1.00000
  Tl3 Tl 0.50076 0.74289 0.50010 1.00000
  Tl4 Tl 0.75787 0.25711 0.99990 1.00000
  Si1 Si 0.00012 0.00000 0.75000 1.00000
  Si2 Si 0.99988 1.00000 0.25000 1.00000
  Au1 Au 0.69435 0.69586 0.99904 1.00000
  Au2 Au 0.99849 0.30414 0.50096 1.00000
  Au3 Au 0.30565 0.30414 0.00096 1.00000
  Au4 Au 0.00151 0.69586 0.49904 1.00000
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