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Tl(AuCl3)2

Alexandria ALEX

Alex-ID: agm005685745 · Space group: C2/c (#15)

Basic Information

Formula
Tl(AuCl3)2
Alex-ID
agm005685745
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
534.28
ų
Cell a
7.3231
Å
Cell b
8.7300
Å
Cell c
8.7300
Å
α angle
101.26
°
β angle
97.93
°
γ angle
97.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(AuCl3)2
Tl
2.00 · 11.1%
Au
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.7375
eV/atom
Corrected total energy
-46.1630
eV
Raw total energy
-46.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.2589
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_1905_spg15

Decomposition

AuCl2 TlAuCl4

Computed at

2023-07-06 17:42:10.113590

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: agm005685745).

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 agm005685745
data_agm005685745
_cell_length_a     7.32309
_cell_length_b     8.72998
_cell_length_c     8.72998
_cell_angle_alpha  101.25666
_cell_angle_beta   97.92680
_cell_angle_gamma  97.92679
_cell_volume       534.28348
_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 0.25000 0.90139 0.09861 1.00000
  Tl2 Tl 0.75000 0.09861 0.90139 1.00000
  Au1 Au 0.21165 0.37978 0.36649 1.00000
  Au2 Au 0.28835 0.63351 0.62022 1.00000
  Au3 Au 0.78835 0.62022 0.63351 1.00000
  Au4 Au 0.71165 0.36649 0.37978 1.00000
  Cl1 Cl 0.45509 0.27332 0.49201 1.00000
  Cl2 Cl 0.04491 0.50799 0.72668 1.00000
  Cl3 Cl 0.54491 0.72668 0.50799 1.00000
  Cl4 Cl 0.95509 0.49201 0.27332 1.00000
  Cl5 Cl 0.87208 0.08072 0.65040 1.00000
  Cl6 Cl 0.62792 0.34960 0.91928 1.00000
  Cl7 Cl 0.12792 0.91928 0.34960 1.00000
  Cl8 Cl 0.37208 0.65040 0.08072 1.00000
  Cl9 Cl 0.15740 0.18759 0.08468 1.00000
  Cl10 Cl 0.34260 0.91532 0.81241 1.00000
  Cl11 Cl 0.84260 0.81241 0.91532 1.00000
  Cl12 Cl 0.65740 0.08468 0.18759 1.00000
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