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TlAuS4

Alexandria ALEX

Alex-ID: agm005752478 · Space group: P-1 (#2)

Basic Information

Formula
TlAuS4
Alex-ID
agm005752478
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.25
ų
Cell a
6.0107
Å
Cell b
7.8428
Å
Cell c
7.8116
Å
α angle
67.46
°
β angle
70.89
°
γ angle
98.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAuS4
Tl
2.00 · 16.7%
Au
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.3902
eV/atom
Corrected total energy
-48.9888
eV
Raw total energy
-43.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
4.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3658_spg2

Decomposition

Tl2S5 Tl2Au4S3 TlS11

Computed at

2023-08-05 05:34:18.933345

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: agm005752478).

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 agm005752478
data_agm005752478
_cell_length_a     6.01067
_cell_length_b     7.84277
_cell_length_c     7.81163
_cell_angle_alpha  67.46151
_cell_angle_beta   70.89104
_cell_angle_gamma  97.99851
_cell_volume       306.24545
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.77310 0.26701 0.98718 1.00000
  Au2 Au 0.22690 0.73299 0.01282 1.00000
  S1 S 0.19199 0.37507 0.95948 1.00000
  S2 S 0.33504 0.15281 0.06753 1.00000
  S3 S 0.80801 0.62493 0.04052 1.00000
  S4 S 0.66496 0.84719 0.93247 1.00000
  S5 S 0.39654 0.01457 0.62067 1.00000
  S6 S 0.08524 0.64286 0.39562 1.00000
  S7 S 0.60346 0.98543 0.37933 1.00000
  S8 S 0.91476 0.35714 0.60438 1.00000
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