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Tl6AuS2

Alexandria ALEX

Alex-ID: agm005689971 · Space group: C2/m (#12)

Basic Information

Formula
Tl6AuS2
Alex-ID
agm005689971
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.44
ų
Cell a
4.1242
Å
Cell b
6.7267
Å
Cell c
11.2818
Å
α angle
106.44
°
β angle
90.00
°
γ angle
107.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6AuS2
Tl
6.00 · 66.7%
Au
1.00 · 11.1%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.3600
eV/atom
Corrected total energy
-28.9697
eV
Raw total energy
-27.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3163_spg12

Decomposition

Tl2Au Tl2S

Computed at

2023-07-09 16:02:07.717652

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: agm005689971).

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 agm005689971
data_agm005689971
_cell_length_a     4.12421
_cell_length_b     6.72669
_cell_length_c     11.28180
_cell_angle_alpha  106.44200
_cell_angle_beta   90.00001
_cell_angle_gamma  107.85176
_cell_volume       284.43747
_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 0.01024 0.02048 0.76466 1.00000
  Tl2 Tl 0.64930 0.29861 0.08113 1.00000
  Tl3 Tl 0.35070 0.70139 0.91887 1.00000
  Tl4 Tl 0.67339 0.34677 0.56832 1.00000
  Tl5 Tl 0.32661 0.65323 0.43168 1.00000
  Tl6 Tl 0.98976 0.97952 0.23534 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  S1 S 0.67780 0.35560 0.82707 1.00000
  S2 S 0.32220 0.64440 0.17293 1.00000
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