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Tl5(AuS6)2

Alexandria ALEX

Alex-ID: agm005647501 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(AuS6)2
Alex-ID
agm005647501
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
582.18
ų
Cell a
9.5244
Å
Cell b
8.5367
Å
Cell c
11.9849
Å
α angle
131.28
°
β angle
90.00
°
γ angle
117.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(AuS6)2
Tl
5.00 · 26.3%
Au
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.4864
eV/atom
Corrected total energy
-77.1576
eV
Raw total energy
-69.1960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_509_spg2

Decomposition

Tl2S5 Tl2Au4S3 TlS11

Computed at

2023-06-28 01:59:18.101889

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: agm005647501).

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 agm005647501
data_agm005647501
_cell_length_a     9.52445
_cell_length_b     8.53675
_cell_length_c     11.98485
_cell_angle_alpha  131.28087
_cell_angle_beta   89.99815
_cell_angle_gamma  117.12111
_cell_volume       582.17738
_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 0.56661 0.34742 0.31626 1.00000
  Tl2 Tl 0.75247 0.98414 0.39754 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.24753 0.01586 0.60246 1.00000
  Tl5 Tl 0.43339 0.65258 0.68374 1.00000
  Au1 Au 0.31807 0.02244 0.86991 1.00000
  Au2 Au 0.68193 0.97756 0.13009 1.00000
  S1 S 0.13572 0.12638 0.29871 1.00000
  S2 S 0.93743 0.39607 0.29495 1.00000
  S3 S 0.19691 0.30452 0.23213 1.00000
  S4 S 0.89185 0.57421 0.25907 1.00000
  S5 S 0.40619 0.68581 0.42497 1.00000
  S6 S 0.56322 0.43858 0.01797 1.00000
  S7 S 0.43678 0.56142 0.98203 1.00000
  S8 S 0.10815 0.42579 0.74093 1.00000
  S9 S 0.59381 0.31419 0.57503 1.00000
  S10 S 0.06257 0.60393 0.70505 1.00000
  S11 S 0.80309 0.69548 0.76787 1.00000
  S12 S 0.86428 0.87362 0.70129 1.00000
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