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Tl3(HCl)2

Alexandria ALEX

Alex-ID: agm005552004 · Space group: Immm (#71)

Basic Information

Formula
Tl3(HCl)2
Alex-ID
agm005552004
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.62
ų
Cell a
3.6898
Å
Cell b
5.2045
Å
Cell c
9.2928
Å
α angle
106.26
°
β angle
101.45
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(HCl)2
Tl
3.00 · 42.9%
H
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3116
eV/atom
Formation energy
-0.4676
eV/atom
Corrected total energy
-19.3590
eV
Raw total energy
-19.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_356_spg71

Decomposition

TlHCl Tl

Computed at

2023-06-12 02:47:08.767600

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: agm005552004).

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 agm005552004
data_agm005552004
_cell_length_a     3.68980
_cell_length_b     5.20455
_cell_length_c     9.29285
_cell_angle_alpha  106.26406
_cell_angle_beta   101.44975
_cell_angle_gamma  89.98801
_cell_volume       167.61528
_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
  Tl2 Tl 0.35259 0.35307 0.70594 1.00000
  Tl3 Tl 0.64741 0.64693 0.29406 1.00000
  H1 H 0.49944 0.23887 0.00000 1.00000
  H2 H 0.50056 0.76113 1.00000 1.00000
  Cl1 Cl 0.17255 0.17238 0.34489 1.00000
  Cl2 Cl 0.82745 0.82762 0.65511 1.00000
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