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TlHgCl2

Alexandria ALEX

Alex-ID: agm005802850 · Space group: P2/c (#13)

Basic Information

Formula
TlHgCl2
Alex-ID
agm005802850
Elements
3
Sites
8
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
268.29
ų
Cell a
5.6885
Å
Cell b
5.7517
Å
Cell c
8.6158
Å
α angle
107.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgCl2
Tl
2.00 · 25.0%
Hg
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-0.8574
eV/atom
Corrected total energy
-17.3290
eV
Raw total energy
-17.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.7445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9092_spg13

Decomposition

HgCl TlCl

Computed at

2023-07-11 21:47:38.503975

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: agm005802850).

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 agm005802850
data_agm005802850
_cell_length_a     5.68846
_cell_length_b     5.75175
_cell_length_c     8.61585
_cell_angle_alpha  107.87602
_cell_angle_beta   90.00137
_cell_angle_gamma  89.99988
_cell_volume       268.28928
_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 0.02800 0.20375 0.72785 1.00000
  Tl2 Tl 0.53626 0.70374 0.72786 1.00000
  Hg1 Hg 0.28212 0.95373 0.22785 1.00000
  Hg2 Hg 0.28216 0.45373 0.22786 1.00000
  Cl1 Cl 0.04091 0.80250 0.93971 1.00000
  Cl2 Cl 0.04091 0.60498 0.51598 1.00000
  Cl3 Cl 0.52337 0.30250 0.93972 1.00000
  Cl4 Cl 0.52334 0.10497 0.51600 1.00000
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