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Tl3(HCl2)2

Alexandria ALEX

Alex-ID: agm005649531 · Space group: C2/c (#15)

Basic Information

Formula
Tl3(HCl2)2
Alex-ID
agm005649531
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
513.76
ų
Cell a
8.9810
Å
Cell b
7.9245
Å
Cell c
7.9246
Å
α angle
70.53
°
β angle
77.85
°
γ angle
77.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(HCl2)2
Tl
6.00 · 33.3%
H
4.00 · 22.2%
Cl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
-0.8505
eV/atom
Corrected total energy
-52.4968
eV
Raw total energy
-52.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
3.8412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_914_spg15

Decomposition

TlHCl TlHCl2 TlCl

Computed at

2023-06-27 04:23:45.505355

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: agm005649531).

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 agm005649531
data_agm005649531
_cell_length_a     8.98102
_cell_length_b     7.92453
_cell_length_c     7.92458
_cell_angle_alpha  70.52803
_cell_angle_beta   77.84862
_cell_angle_gamma  77.84933
_cell_volume       513.76441
_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 0.87170 0.06746 0.35129 1.00000
  Tl2 Tl 0.62830 0.64872 0.93254 1.00000
  Tl3 Tl 0.12830 0.93254 0.64871 1.00000
  Tl4 Tl 0.37170 0.35128 0.06746 1.00000
  Tl5 Tl 0.25000 0.71246 0.28753 1.00000
  Tl6 Tl 0.75000 0.28754 0.71247 1.00000
  H1 H 0.49613 0.20761 0.55006 1.00000
  H2 H 0.00387 0.44994 0.79240 1.00000
  H3 H 0.50387 0.79239 0.44994 1.00000
  H4 H 0.99613 0.55006 0.20760 1.00000
  Cl1 Cl 0.55297 0.91125 0.28157 1.00000
  Cl2 Cl 0.94704 0.71843 0.08874 1.00000
  Cl3 Cl 0.44703 0.08875 0.71843 1.00000
  Cl4 Cl 0.05296 0.28157 0.91126 1.00000
  Cl5 Cl 0.08384 0.34471 0.36362 1.00000
  Cl6 Cl 0.41617 0.63638 0.65529 1.00000
  Cl7 Cl 0.91616 0.65529 0.63638 1.00000
  Cl8 Cl 0.58383 0.36362 0.34471 1.00000
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