Tl2(AuCl2)3

Alexandria ALEX

Alex-ID: agm005613628 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Tl2(AuCl2)3

Alex-ID

agm005613628

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

839.32

Å³

Cell a

7.9842

Cell b

8.0013

Cell c

15.8458

α angle

75.40

β angle

75.41

γ angle

60.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl2(AuCl2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0791

eV/atom

Formation energy

-0.8030

eV/atom

Corrected total energy

-61.8404

Raw total energy

-61.8404

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.8143

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_217_spg15

Decomposition

TlAuCl3 Au

Computed at

2023-06-12 16:58:45.570751

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: agm005613628).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005613628
data_agm005613628
_cell_length_a     7.98415
_cell_length_b     8.00133
_cell_length_c     15.84580
_cell_angle_alpha  75.40480
_cell_angle_beta   75.40804
_cell_angle_gamma  60.07094
_cell_volume       839.31657
_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 0.33379 0.83337 0.99945 1.00000
  Tl2 Tl 0.83339 0.33337 0.49945 1.00000
  Tl3 Tl 0.66621 0.16663 0.00055 1.00000
  Tl4 Tl 0.16661 0.66663 0.50055 1.00000
  Au1 Au 0.07647 0.92386 0.74991 1.00000
  Au2 Au 0.42278 0.25000 0.75000 1.00000
  Au3 Au 0.75024 0.57614 0.75009 1.00000
  Au4 Au 0.24976 0.42386 0.24991 1.00000
  Au5 Au 0.92353 0.07614 0.25009 1.00000
  Au6 Au 0.57722 0.75000 0.25000 1.00000
  Cl1 Cl 0.02479 0.85937 0.89969 1.00000
  Cl2 Cl 0.35803 0.21620 0.89975 1.00000
  Cl3 Cl 0.71647 0.52511 0.89986 1.00000
  Cl4 Cl 0.21615 0.35937 0.39969 1.00000
  Cl5 Cl 0.85857 0.02511 0.39986 1.00000
  Cl6 Cl 0.52602 0.71620 0.39975 1.00000
  Cl7 Cl 0.97521 0.14063 0.10031 1.00000
  Cl8 Cl 0.64197 0.78380 0.10025 1.00000
  Cl9 Cl 0.28353 0.47489 0.10014 1.00000
  Cl10 Cl 0.78385 0.64063 0.60031 1.00000
  Cl11 Cl 0.14143 0.97489 0.60014 1.00000
  Cl12 Cl 0.47398 0.28380 0.60025 1.00000

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