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TlGaHgBi

Alexandria ALEX

Alex-ID: agm005194849 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TlGaHgBi
Alex-ID
agm005194849
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
227.30
ų
Cell a
4.9469
Å
Cell b
4.9469
Å
Cell c
9.2881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaHgBi
Tl
2.00 · 25.0%
Ga
2.00 · 25.0%
Hg
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-19.1295
eV
Raw total energy
-19.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Bi Hg Ga Tl2Bi

Computed at

2022-08-07 13:23:04.895293

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: agm005194849).

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 agm005194849
data_agm005194849
_cell_length_a     4.94690
_cell_length_b     4.94690
_cell_length_c     9.28806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.29548
_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 0.74353 1.00000
  Tl2 Tl 0.00000 0.50000 0.25647 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.81032 1.00000
  Bi2 Bi 0.50000 0.00000 0.18968 1.00000
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