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TlAuCl4

Alexandria ALEX

Alex-ID: agm073395302 · Space group: P6_222 (#180)

Basic Information

Formula
TlAuCl4
Alex-ID
agm073395302
Elements
3
Sites
18
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
622.13
ų
Cell a
7.5752
Å
Cell b
7.5752
Å
Cell c
12.5190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAuCl4
Tl
3.00 · 16.7%
Au
3.00 · 16.7%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.9714
eV/atom
Corrected total energy
-49.4619
eV
Raw total energy
-49.4619
eV

Electronic Structure

Indirect band gap
1.6131
eV
Direct band gap
1.6299
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4572_spg180

Decomposition

TlAuCl4

Computed at

2024-12-31 00:55:11

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: agm073395302).

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 agm073395302
data_agm073395302
_cell_length_a     7.57516
_cell_length_b     7.57516
_cell_length_c     12.51901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       622.13415
_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 0.00000 0.00000 0.66667 1.00000
  Tl2 Tl 0.00000 0.00000 0.33333 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.16667 1.00000
  Au2 Au 0.50000 0.50000 0.83333 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.59463 0.75187 0.49879 1.00000
  Cl2 Cl 0.24813 0.84276 0.16546 1.00000
  Cl3 Cl 0.15724 0.40537 0.83212 1.00000
  Cl4 Cl 0.40537 0.24813 0.49879 1.00000
  Cl5 Cl 0.75187 0.15724 0.16546 1.00000
  Cl6 Cl 0.84276 0.59463 0.83212 1.00000
  Cl7 Cl 0.84276 0.24813 0.50121 1.00000
  Cl8 Cl 0.40537 0.15724 0.83454 1.00000
  Cl9 Cl 0.75187 0.59463 0.16788 1.00000
  Cl10 Cl 0.15724 0.75187 0.50121 1.00000
  Cl11 Cl 0.59463 0.84276 0.83454 1.00000
  Cl12 Cl 0.24813 0.40537 0.16788 1.00000
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