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Ba2Tl6Au

Alexandria ALEX

Alex-ID: agm005753283 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl6Au
Alex-ID
agm005753283
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.79
ų
Cell a
7.9190
Å
Cell b
7.3305
Å
Cell c
6.0613
Å
α angle
83.96
°
β angle
90.00
°
γ angle
122.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl6Au
Ba
2.00 · 22.2%
Tl
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.2836
eV/atom
Corrected total energy
-23.8730
eV
Raw total energy
-23.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1846_spg12

Decomposition

Ba3Tl11 BaAu2 Tl

Computed at

2023-07-06 11:39:26.946286

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: agm005753283).

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 agm005753283
data_agm005753283
_cell_length_a     7.91900
_cell_length_b     7.33051
_cell_length_c     6.06129
_cell_angle_alpha  83.95760
_cell_angle_beta   90.00000
_cell_angle_gamma  122.69319
_cell_volume       293.79085
_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 0.68835 0.37671 0.19978 1.00000
  Ba2 Ba 0.31165 0.62329 0.80022 1.00000
  Tl1 Tl 0.79758 0.16239 0.71648 1.00000
  Tl2 Tl 0.85544 0.71089 0.65551 1.00000
  Tl3 Tl 0.36481 0.16239 0.71648 1.00000
  Tl4 Tl 0.20242 0.83761 0.28352 1.00000
  Tl5 Tl 0.14456 0.28911 0.34449 1.00000
  Tl6 Tl 0.63519 0.83761 0.28352 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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