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Tl3(HCl)4

Alexandria ALEX

Alex-ID: agm005708624 · Space group: Immm (#71)

Basic Information

Formula
Tl3(HCl)4
Alex-ID
agm005708624
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.02
ų
Cell a
9.2277
Å
Cell b
9.2277
Å
Cell c
9.2277
Å
α angle
156.24
°
β angle
122.92
°
γ angle
62.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(HCl)4
Tl
3.00 · 27.3%
H
4.00 · 36.4%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5638
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-28.8537
eV
Raw total energy
-28.8537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_176_spg71

Decomposition

TlHCl TlHCl2 H3Cl

Computed at

2023-07-03 13:46:27.098470

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: agm005708624).

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 agm005708624
data_agm005708624
_cell_length_a     9.22765
_cell_length_b     9.22765
_cell_length_c     9.22765
_cell_angle_alpha  156.23936
_cell_angle_beta   122.91559
_cell_angle_gamma  62.70065
_cell_volume       264.01775
_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 0.16870 0.16870 0.00000 1.00000
  Tl2 Tl 0.83130 0.83130 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  H1 H 0.07240 0.39829 0.67411 1.00000
  H2 H 0.27582 0.60171 0.67411 1.00000
  H3 H 0.92760 0.60171 0.32589 1.00000
  H4 H 0.72418 0.39829 0.32589 1.00000
  Cl1 Cl 0.69228 0.19228 0.50000 1.00000
  Cl2 Cl 0.30772 0.80772 0.50000 1.00000
  Cl3 Cl 0.81633 0.50000 0.31633 1.00000
  Cl4 Cl 0.18367 0.50000 0.68367 1.00000
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