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Tl5Hg6Bi

Alexandria ALEX

Alex-ID: agm006111791 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Hg6Bi
Alex-ID
agm006111791
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.18
ų
Cell a
5.9574
Å
Cell b
8.5261
Å
Cell c
8.5260
Å
α angle
75.30
°
β angle
114.63
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Hg6Bi
Tl
5.00 · 41.7%
Hg
6.00 · 50.0%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-17.4135
eV
Raw total energy
-17.4135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1112
eV
DOS at Fermi level
4.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_148_spg71

Decomposition

Tl5Bi Hg

Computed at

2023-08-27 21:55:39.905063

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: agm006111791).

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 agm006111791
data_agm006111791
_cell_length_a     5.95738
_cell_length_b     8.52610
_cell_length_c     8.52602
_cell_angle_alpha  75.29843
_cell_angle_beta   114.62690
_cell_angle_gamma  114.62703
_cell_volume       356.17718
_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 0.50000 0.16510 0.83490 1.00000
  Tl2 Tl 0.00000 0.33313 0.66687 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 1.00000 0.66687 0.33313 1.00000
  Tl5 Tl 0.50000 0.83490 0.16510 1.00000
  Hg1 Hg 0.26225 0.08631 0.41621 1.00000
  Hg2 Hg 0.73774 0.58378 0.91369 1.00000
  Hg3 Hg 0.76640 0.25025 0.25025 1.00000
  Hg4 Hg 0.23360 0.74975 0.74975 1.00000
  Hg5 Hg 0.26226 0.41622 0.08631 1.00000
  Hg6 Hg 0.73775 0.91369 0.58379 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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