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Tl6Hg5Bi

Alexandria ALEX

Alex-ID: agm006111787 · Space group: Cmmm (#65)

Basic Information

Formula
Tl6Hg5Bi
Alex-ID
agm006111787
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
357.15
ų
Cell a
5.4519
Å
Cell b
8.0211
Å
Cell c
8.6101
Å
α angle
89.95
°
β angle
71.54
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Hg5Bi
Tl
6.00 · 50.0%
Hg
5.00 · 41.7%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-19.7680
eV
Raw total energy
-19.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tl4Hg3 Tl5Bi Hg

Computed at

2023-08-27 20:10:57.106510

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: agm006111787).

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 agm006111787
data_agm006111787
_cell_length_a     5.45194
_cell_length_b     8.02108
_cell_length_c     8.61010
_cell_angle_alpha  89.95097
_cell_angle_beta   71.54243
_cell_angle_gamma  89.84509
_cell_volume       357.15297
_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 0.83280 0.74512 0.33451 1.00000
  Tl2 Tl 0.83269 0.25488 0.33451 1.00000
  Tl3 Tl 0.50000 0.25021 1.00000 1.00000
  Tl4 Tl 0.50000 0.74979 0.00000 1.00000
  Tl5 Tl 0.16731 0.74512 0.66549 1.00000
  Tl6 Tl 0.16720 0.25488 0.66549 1.00000
  Hg1 Hg 0.66574 0.50000 0.66852 1.00000
  Hg2 Hg 0.33318 1.00000 0.33364 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66682 0.00000 0.66636 1.00000
  Hg5 Hg 0.33426 0.50000 0.33148 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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