Navigation

HEAS Data Platform · Materials Science Database

Tl(HCl2)2

Alexandria ALEX

Alex-ID: agm005996142 · Space group: P-1 (#2)

Basic Information

Formula
Tl(HCl2)2
Alex-ID
agm005996142
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.17
ų
Cell a
4.4840
Å
Cell b
10.3938
Å
Cell c
9.0228
Å
α angle
123.55
°
β angle
41.85
°
γ angle
132.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(HCl2)2
Tl
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.9422
eV/atom
Corrected total energy
-20.4563
eV
Raw total energy
-20.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2022_spg2

Decomposition

TlCl2 HCl

Computed at

2023-07-11 10:19:37.014850

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: agm005996142).

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 agm005996142
data_agm005996142
_cell_length_a     4.48396
_cell_length_b     10.39378
_cell_length_c     9.02277
_cell_angle_alpha  123.54978
_cell_angle_beta   41.85127
_cell_angle_gamma  132.02625
_cell_volume       207.17303
_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 0.00000 1.00000
  H1 H 0.04331 0.25673 0.56980 1.00000
  H2 H 0.95669 0.74327 0.43020 1.00000
  Cl1 Cl 0.13456 0.65880 0.22558 1.00000
  Cl2 Cl 0.86544 0.34120 0.77442 1.00000
  Cl3 Cl 0.70317 0.88390 0.74412 1.00000
  Cl4 Cl 0.29683 0.11610 0.25588 1.00000
Get direct link