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TlCu2AuCl8

Alexandria ALEX

Alex-ID: agm004882727 · Space group: P-1 (#2)

Basic Information

Formula
TlCu2AuCl8
Alex-ID
agm004882727
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.75
ų
Cell a
6.5526
Å
Cell b
6.5289
Å
Cell c
7.3418
Å
α angle
95.98
°
β angle
85.59
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2AuCl8
Tl
1.00 · 8.3%
Cu
2.00 · 16.7%
Au
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.8325
eV/atom
Corrected total energy
-33.9849
eV
Raw total energy
-33.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.9023
Total magnetisation
0.5345
μB

Additional Information

Prototype ID

ABC2D8_207_spg8

Decomposition

TlAuCl4 CuCl2

Computed at

2022-12-19 22:04:44.806639

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: agm004882727).

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 agm004882727
data_agm004882727
_cell_length_a     6.55258
_cell_length_b     6.52892
_cell_length_c     7.34175
_cell_angle_alpha  95.98077
_cell_angle_beta   85.59241
_cell_angle_gamma  99.24042
_cell_volume       307.74699
_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 0.50000 1.00000
  Cu1 Cu 0.53635 0.46326 0.75282 1.00000
  Cu2 Cu 0.46365 0.53674 0.24718 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20359 0.77464 0.26855 1.00000
  Cl2 Cl 0.67679 0.68249 0.00029 1.00000
  Cl3 Cl 0.83233 0.17857 0.24307 1.00000
  Cl4 Cl 0.79641 0.22536 0.73145 1.00000
  Cl5 Cl 0.32321 0.31751 0.99971 1.00000
  Cl6 Cl 0.16767 0.82143 0.75693 1.00000
  Cl7 Cl 0.66772 0.68336 0.50021 1.00000
  Cl8 Cl 0.33228 0.31664 0.49979 1.00000
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