Navigation

HEAS Data Platform · Materials Science Database

Tl3(HgBi)2

Alexandria ALEX

Alex-ID: agm009928892 · Space group: P-1 (#2)

Basic Information

Formula
Tl3(HgBi)2
Alex-ID
agm009928892
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.66
ų
Cell a
5.0718
Å
Cell b
5.9834
Å
Cell c
8.7872
Å
α angle
71.91
°
β angle
90.36
°
γ angle
111.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(HgBi)2
Tl
3.00 · 42.9%
Hg
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-15.1318
eV
Raw total energy
-15.1318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_546_spg12

Decomposition

Bi Hg Tl2Bi

Computed at

2024-03-26 00:59:14.276473

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: agm009928892).

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 agm009928892
data_agm009928892
_cell_length_a     5.07180
_cell_length_b     5.98345
_cell_length_c     8.78716
_cell_angle_alpha  71.90757
_cell_angle_beta   90.36066
_cell_angle_gamma  111.73866
_cell_volume       233.65925
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.68062 0.88960 0.37783 1.00000
  Tl3 Tl 0.31938 0.11040 0.62217 1.00000
  Hg1 Hg 0.97271 0.45096 0.67749 1.00000
  Hg2 Hg 0.02729 0.54904 0.32251 1.00000
  Bi1 Bi 0.43325 0.36526 0.18912 1.00000
  Bi2 Bi 0.56675 0.63474 0.81088 1.00000
Get direct link