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Tl6Hg5Cl

Alexandria ALEX

Alex-ID: agm006111622 · Space group: Immm (#71)

Basic Information

Formula
Tl6Hg5Cl
Alex-ID
agm006111622
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.81
ų
Cell a
5.4483
Å
Cell b
9.6287
Å
Cell c
9.6287
Å
α angle
121.65
°
β angle
106.37
°
γ angle
106.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Hg5Cl
Tl
6.00 · 50.0%
Hg
5.00 · 41.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-19.1178
eV
Raw total energy
-19.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tl4Hg3 Hg TlCl

Computed at

2023-08-24 13:16:49.734161

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: agm006111622).

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 agm006111622
data_agm006111622
_cell_length_a     5.44830
_cell_length_b     9.62873
_cell_length_c     9.62873
_cell_angle_alpha  121.64856
_cell_angle_beta   106.37454
_cell_angle_gamma  106.37455
_cell_volume       350.80773
_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 0.25278 0.08600 0.41811 1.00000
  Tl2 Tl 0.74722 0.58189 0.91400 1.00000
  Tl3 Tl 0.75047 0.24776 0.24776 1.00000
  Tl4 Tl 0.24953 0.75225 0.75225 1.00000
  Tl5 Tl 0.25278 0.41811 0.08600 1.00000
  Tl6 Tl 0.74722 0.91400 0.58189 1.00000
  Hg1 Hg 0.50000 0.16111 0.83889 1.00000
  Hg2 Hg 0.00000 0.32746 0.67254 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 1.00000 0.67254 0.32746 1.00000
  Hg5 Hg 0.50000 0.83889 0.16111 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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