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BaTl6Hg

Alexandria ALEX

Alex-ID: agm005751285 · Space group: Amm2 (#38)

Basic Information

Formula
BaTl6Hg
Alex-ID
agm005751285
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
258.24
ų
Cell a
5.7890
Å
Cell b
6.9518
Å
Cell c
7.2979
Å
α angle
118.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl6Hg
Ba
1.00 · 12.5%
Tl
6.00 · 75.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-17.4268
eV
Raw total energy
-17.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
4.8317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ba3Tl11 Ba(TlHg)2 Tl

Computed at

2023-07-24 16:10:28.978848

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: agm005751285).

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 agm005751285
data_agm005751285
_cell_length_a     5.78902
_cell_length_b     6.95181
_cell_length_c     7.29787
_cell_angle_alpha  118.44338
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.24375
_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 0.50000 0.67595 0.35190 1.00000
  Tl1 Tl 0.50000 0.67718 0.85126 1.00000
  Tl2 Tl 0.50000 0.17408 0.85126 1.00000
  Tl3 Tl 0.00000 0.83134 0.13956 1.00000
  Tl4 Tl 0.00000 0.30822 0.13956 1.00000
  Tl5 Tl 0.00000 0.32153 0.64307 1.00000
  Tl6 Tl 0.00000 0.84271 0.68542 1.00000
  Hg1 Hg 0.50000 0.16898 0.33795 1.00000
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