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Ba(Tl3Hg2)2

Alexandria ALEX

Alex-ID: agm003662396 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Tl3Hg2)2
Alex-ID
agm003662396
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
380.38
ų
Cell a
7.9825
Å
Cell b
7.9825
Å
Cell c
7.9825
Å
α angle
98.12
°
β angle
115.43
°
γ angle
115.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Tl3Hg2)2
Ba
1.00 · 9.1%
Tl
6.00 · 54.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-17.7768
eV
Raw total energy
-17.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
5.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

BaHg4 Tl

Computed at

2022-04-08 10:30:29.868038

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: agm003662396).

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 agm003662396
data_agm003662396
_cell_length_a     7.98254
_cell_length_b     7.98254
_cell_length_c     7.98254
_cell_angle_alpha  98.11812
_cell_angle_beta   115.42904
_cell_angle_gamma  115.42904
_cell_volume       380.37965
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.78561 0.51590 1.00000
  Tl2 Tl 0.00000 0.51590 0.78561 1.00000
  Tl3 Tl 0.73028 0.21439 0.21439 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.26972 0.48410 0.48410 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.15432 0.60603 1.00000
  Hg2 Hg 0.54829 0.39397 0.39397 1.00000
  Hg3 Hg 0.00000 0.60603 0.15432 1.00000
  Hg4 Hg 0.45171 0.84568 0.84568 1.00000
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