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Tl(CdHg)6

Alexandria ALEX

Alex-ID: agm006089735 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tl(CdHg)6
Alex-ID
agm006089735
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.50
ų
Cell a
6.2231
Å
Cell b
7.9383
Å
Cell c
7.9383
Å
α angle
76.62
°
β angle
66.92
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CdHg)6
Tl
1.00 · 7.7%
Cd
6.00 · 46.2%
Hg
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-9.4190
eV
Raw total energy
-9.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Tl4Cd3Hg4 Hg Cd

Computed at

2023-08-07 14:51:49.775481

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: agm006089735).

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 agm006089735
data_agm006089735
_cell_length_a     6.22305
_cell_length_b     7.93831
_cell_length_c     7.93831
_cell_angle_alpha  76.61562
_cell_angle_beta   66.92328
_cell_angle_gamma  66.92328
_cell_volume       330.50043
_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
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.50000 0.74362 0.25638 1.00000
  Cd6 Cd 0.50000 0.25638 0.74362 1.00000
  Hg1 Hg 0.32884 0.67116 0.67116 1.00000
  Hg2 Hg 0.67116 0.32884 0.32884 1.00000
  Hg3 Hg 0.00000 0.34651 0.65349 1.00000
  Hg4 Hg 1.00000 0.65349 0.34651 1.00000
  Hg5 Hg 0.33899 0.16101 0.16101 1.00000
  Hg6 Hg 0.66101 0.83899 0.83899 1.00000
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