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TlHg4Bi

Alexandria ALEX

Alex-ID: agm005776848 · Space group: P2/m (#10)

Basic Information

Formula
TlHg4Bi
Alex-ID
agm005776848
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.05
ų
Cell a
3.3455
Å
Cell b
4.7042
Å
Cell c
12.6129
Å
α angle
90.00
°
β angle
118.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg4Bi
Tl
1.00 · 16.7%
Hg
4.00 · 66.7%
Bi
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-7.2573
eV
Raw total energy
-7.2573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
2.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3055_spg10

Decomposition

Bi Hg Tl2Bi

Computed at

2023-07-28 12:30:19.026569

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: agm005776848).

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 agm005776848
data_agm005776848
_cell_length_a     3.34553
_cell_length_b     4.70415
_cell_length_c     12.61294
_cell_angle_alpha  89.99981
_cell_angle_beta   118.74052
_cell_angle_gamma  90.00031
_cell_volume       174.04716
_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 0.50000 0.50000 1.00000
  Hg1 Hg 0.35821 0.00000 0.67448 1.00000
  Hg2 Hg 0.06013 0.50000 0.81843 1.00000
  Hg3 Hg 0.64179 1.00000 0.32552 1.00000
  Hg4 Hg 0.93987 0.50000 0.18157 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
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