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Tl3(Hg4Bi)2

Alexandria ALEX

Alex-ID: agm005647215 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(Hg4Bi)2
Alex-ID
agm005647215
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.82
ų
Cell a
5.8465
Å
Cell b
8.6122
Å
Cell c
8.6121
Å
α angle
76.23
°
β angle
71.61
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(Hg4Bi)2
Tl
3.00 · 23.1%
Hg
8.00 · 61.5%
Bi
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
0.0642
eV/atom
Corrected total energy
-16.9137
eV
Raw total energy
-16.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_201_spg12

Decomposition

Bi Hg Tl2Bi

Computed at

2023-06-15 19:38:00.205888

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: agm005647215).

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 agm005647215
data_agm005647215
_cell_length_a     5.84646
_cell_length_b     8.61221
_cell_length_c     8.61213
_cell_angle_alpha  76.22791
_cell_angle_beta   71.61056
_cell_angle_gamma  71.61015
_cell_volume       385.82319
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.26026 0.73974 1.00000
  Tl3 Tl 1.00000 0.73974 0.26026 1.00000
  Hg1 Hg 0.23557 0.58592 0.58592 1.00000
  Hg2 Hg 0.76443 0.41408 0.41408 1.00000
  Hg3 Hg 0.91465 0.14495 0.14496 1.00000
  Hg4 Hg 0.08535 0.85505 0.85504 1.00000
  Hg5 Hg 0.69517 0.58958 0.05671 1.00000
  Hg6 Hg 0.69517 0.05671 0.58957 1.00000
  Hg7 Hg 0.30483 0.94329 0.41043 1.00000
  Hg8 Hg 0.30484 0.41042 0.94329 1.00000
  Bi1 Bi 0.34358 0.31819 0.31819 1.00000
  Bi2 Bi 0.65642 0.68181 0.68181 1.00000
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