Navigation

HEAS Data Platform · Materials Science Database

Tl7CdHg12

Alexandria ALEX

Alex-ID: agm005776427 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl7CdHg12
Alex-ID
agm005776427
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
578.64
ų
Cell a
8.3342
Å
Cell b
8.3342
Å
Cell c
8.3342
Å
α angle
90.94
°
β angle
90.94
°
γ angle
90.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7CdHg12
Tl
7.00 · 35.0%
Cd
1.00 · 5.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-20.7093
eV
Raw total energy
-20.7093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Tl4Cd3Hg4 Hg Tl4Hg3

Computed at

2023-07-15 15:17:33.838532

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: agm005776427).

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 agm005776427
data_agm005776427
_cell_length_a     8.33416
_cell_length_b     8.33416
_cell_length_c     8.33416
_cell_angle_alpha  90.93633
_cell_angle_beta   90.93633
_cell_angle_gamma  90.93631
_cell_volume       578.64220
_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 0.39220 0.15105 0.06995 1.00000
  Tl2 Tl 0.93005 0.60780 0.84895 1.00000
  Tl3 Tl 0.84895 0.93005 0.60780 1.00000
  Tl4 Tl 0.50000 0.50000 0.50000 1.00000
  Tl5 Tl 0.15105 0.06995 0.39220 1.00000
  Tl6 Tl 0.06995 0.39220 0.15105 1.00000
  Tl7 Tl 0.60780 0.84895 0.93005 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75744 0.13925 0.25552 1.00000
  Hg2 Hg 0.74448 0.24256 0.86075 1.00000
  Hg3 Hg 0.86342 0.37645 0.52379 1.00000
  Hg4 Hg 0.47621 0.13658 0.62355 1.00000
  Hg5 Hg 0.86075 0.74448 0.24256 1.00000
  Hg6 Hg 0.62355 0.47621 0.13658 1.00000
  Hg7 Hg 0.37645 0.52379 0.86342 1.00000
  Hg8 Hg 0.13925 0.25552 0.75744 1.00000
  Hg9 Hg 0.52379 0.86342 0.37645 1.00000
  Hg10 Hg 0.13658 0.62355 0.47621 1.00000
  Hg11 Hg 0.25552 0.75744 0.13925 1.00000
  Hg12 Hg 0.24256 0.86075 0.74448 1.00000
Get direct link