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BaTl5Hg6

Alexandria ALEX

Alex-ID: agm006111833 · Space group: Immm (#71)

Basic Information

Formula
BaTl5Hg6
Alex-ID
agm006111833
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.05
ų
Cell a
5.2439
Å
Cell b
8.3938
Å
Cell c
9.5029
Å
α angle
116.22
°
β angle
106.04
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl5Hg6
Tl
5.00 · 41.7%
Ba
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-17.3382
eV
Raw total energy
-17.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tl4Hg3 BaHg4 Tl

Computed at

2023-08-19 01:35:32.658642

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: agm006111833).

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 agm006111833
data_agm006111833
_cell_length_a     5.24395
_cell_length_b     8.39382
_cell_length_c     9.50291
_cell_angle_alpha  116.22212
_cell_angle_beta   106.03618
_cell_angle_gamma  89.95705
_cell_volume       357.05139
_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 0.66558 0.16558 0.33116 1.00000
  Tl2 Tl 0.32652 0.32652 0.65303 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.67348 0.67348 0.34697 1.00000
  Tl5 Tl 0.33442 0.83442 0.66884 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82810 0.56837 0.65623 1.00000
  Hg2 Hg 0.82813 0.08786 0.65623 1.00000
  Hg3 Hg 0.49997 0.72360 0.00000 1.00000
  Hg4 Hg 0.50003 0.27640 1.00000 1.00000
  Hg5 Hg 0.17187 0.91214 0.34377 1.00000
  Hg6 Hg 0.17190 0.43163 0.34377 1.00000
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