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Tl(AuS3)2

Alexandria ALEX

Alex-ID: agm005669710 · Space group: C2/m (#12)

Basic Information

Formula
Tl(AuS3)2
Alex-ID
agm005669710
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.69
ų
Cell a
5.4223
Å
Cell b
7.0203
Å
Cell c
7.0192
Å
α angle
74.64
°
β angle
112.90
°
γ angle
112.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(AuS3)2
Tl
1.00 · 11.1%
Au
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.4274
eV/atom
Corrected total energy
-37.5320
eV
Raw total energy
-33.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3186_spg12

Decomposition

AuS Tl2Au4S3 TlS11

Computed at

2023-07-09 16:10:29.177476

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: agm005669710).

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 agm005669710
data_agm005669710
_cell_length_a     5.42228
_cell_length_b     7.02032
_cell_length_c     7.01920
_cell_angle_alpha  74.63773
_cell_angle_beta   112.89988
_cell_angle_gamma  112.90638
_cell_volume       224.68946
_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 0.00030 0.00003 0.00001 1.00000
  Au1 Au 0.49998 0.27596 0.72400 1.00000
  Au2 Au 0.49995 0.72403 0.27598 1.00000
  S1 S 0.80176 0.97605 0.49774 1.00000
  S2 S 0.80174 0.49773 0.97600 1.00000
  S3 S 0.79980 0.43286 0.43286 1.00000
  S4 S 0.19819 0.50225 0.02398 1.00000
  S5 S 0.19817 0.02394 0.50223 1.00000
  S6 S 0.20012 0.56715 0.56713 1.00000
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