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Tl2Hg5Bi2

Alexandria ALEX

Alex-ID: agm005565754 · Space group: Ima2 (#46)

Basic Information

Formula
Tl2Hg5Bi2
Alex-ID
agm005565754
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
551.61
ų
Cell a
10.3764
Å
Cell b
10.3764
Å
Cell c
10.3764
Å
α angle
148.51
°
β angle
104.36
°
γ angle
84.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg5Bi2
Tl
4.00 · 22.2%
Hg
10.00 · 55.6%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-27.4478
eV
Raw total energy
-27.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
5.5137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_459_spg46

Decomposition

Bi Hg Tl2Bi

Computed at

2023-06-04 15:39:15.597409

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: agm005565754).

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 agm005565754
data_agm005565754
_cell_length_a     10.37637
_cell_length_b     10.37637
_cell_length_c     10.37637
_cell_angle_alpha  148.51215
_cell_angle_beta   104.35982
_cell_angle_gamma  84.21698
_cell_volume       551.60681
_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 0.00000 0.07111 0.07111 1.00000
  Tl2 Tl 0.50000 0.57111 0.07111 1.00000
  Tl3 Tl 0.69821 0.81910 0.01731 1.00000
  Tl4 Tl 0.30179 0.31910 0.12088 1.00000
  Hg1 Hg 0.35207 0.13268 0.39477 1.00000
  Hg2 Hg 0.64793 0.04271 0.78062 1.00000
  Hg3 Hg 0.23791 0.63268 0.78062 1.00000
  Hg4 Hg 0.76209 0.54271 0.39477 1.00000
  Hg5 Hg 0.04533 0.92519 0.26387 1.00000
  Hg6 Hg 0.95467 0.21854 0.87986 1.00000
  Hg7 Hg 0.16132 0.42519 0.87986 1.00000
  Hg8 Hg 0.83868 0.71854 0.26387 1.00000
  Hg9 Hg 0.55788 0.31402 0.37190 1.00000
  Hg10 Hg 0.44212 0.81402 0.75614 1.00000
  Bi1 Bi 0.90428 0.42402 0.62092 1.00000
  Bi2 Bi 0.09572 0.71664 0.51974 1.00000
  Bi3 Bi 0.30310 0.92402 0.51974 1.00000
  Bi4 Bi 0.69690 0.21664 0.62092 1.00000
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