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TlH2AuCl8

Alexandria ALEX

Alex-ID: agm004912948 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TlH2AuCl8
Alex-ID
agm004912948
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.47
ų
Cell a
7.5913
Å
Cell b
7.6513
Å
Cell c
8.3475
Å
α angle
60.53
°
β angle
108.55
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH2AuCl8
Tl
1.00 · 8.3%
H
2.00 · 16.7%
Au
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8974
eV/atom
Corrected total energy
-32.9228
eV
Raw total energy
-32.9228
eV

Electronic Structure

Indirect band gap
1.7675
eV
Direct band gap
1.7984
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D8_1013_spg2

Decomposition

TlH2AuCl8

Computed at

2023-03-28 16:13:37.916321

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: agm004912948).

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 agm004912948
data_agm004912948
_cell_length_a     7.59129
_cell_length_b     7.65130
_cell_length_c     8.34751
_cell_angle_alpha  60.52938
_cell_angle_beta   108.55002
_cell_angle_gamma  115.13216
_cell_volume       378.46916
_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
  H1 H 0.62458 0.76400 0.72652 1.00000
  H2 H 0.37542 0.23600 0.27348 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.02285 0.77934 0.31607 1.00000
  Cl2 Cl 0.67102 0.79948 0.96370 1.00000
  Cl3 Cl 0.88880 0.25051 0.21552 1.00000
  Cl4 Cl 0.97715 0.22066 0.68393 1.00000
  Cl5 Cl 0.32898 0.20052 0.03630 1.00000
  Cl6 Cl 0.11120 0.74949 0.78448 1.00000
  Cl7 Cl 0.59252 0.73957 0.57014 1.00000
  Cl8 Cl 0.40748 0.26043 0.42986 1.00000
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