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Tl8CdHg6

Alexandria ALEX

Alex-ID: agm006015191 · Space group: R-3 (#148)

Basic Information

Formula
Tl8CdHg6
Alex-ID
agm006015191
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
452.91
ų
Cell a
8.0132
Å
Cell b
8.0132
Å
Cell c
8.0132
Å
α angle
72.11
°
β angle
72.11
°
γ angle
72.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8CdHg6
Tl
8.00 · 53.3%
Cd
1.00 · 6.7%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-21.0972
eV
Raw total energy
-21.0972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Tl4Cd3Hg4 Tl Tl4Hg3

Computed at

2023-08-31 02:23:14.372685

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: agm006015191).

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 agm006015191
data_agm006015191
_cell_length_a     8.01318
_cell_length_b     8.01319
_cell_length_c     8.01318
_cell_angle_alpha  72.10657
_cell_angle_beta   72.10650
_cell_angle_gamma  72.10651
_cell_volume       452.90970
_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 0.14458 0.63003 0.88787 1.00000
  Tl2 Tl 0.11213 0.85542 0.36997 1.00000
  Tl3 Tl 0.36997 0.11213 0.85542 1.00000
  Tl4 Tl 0.74780 0.74780 0.74780 1.00000
  Tl5 Tl 0.25220 0.25220 0.25220 1.00000
  Tl6 Tl 0.63003 0.88787 0.14458 1.00000
  Tl7 Tl 0.88787 0.14458 0.63003 1.00000
  Tl8 Tl 0.85542 0.36997 0.11213 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.15263 0.41604 0.60501 1.00000
  Hg2 Hg 0.39499 0.84737 0.58396 1.00000
  Hg3 Hg 0.58396 0.39499 0.84737 1.00000
  Hg4 Hg 0.41604 0.60501 0.15263 1.00000
  Hg5 Hg 0.60501 0.15263 0.41604 1.00000
  Hg6 Hg 0.84737 0.58396 0.39499 1.00000
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