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Ba6Tl3Au

Alexandria ALEX

Alex-ID: agm003580481 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba6Tl3Au
Alex-ID
agm003580481
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
953.74
ų
Cell a
8.5336
Å
Cell b
9.5045
Å
Cell c
11.8858
Å
α angle
90.00
°
β angle
81.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Tl3Au
Ba
12.00 · 60.0%
Tl
6.00 · 30.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.3257
eV/atom
Corrected total energy
-50.3394
eV
Raw total energy
-50.3394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
23.3249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_291_spg14

Decomposition

Ba2Tl Ba2Au BaTl

Computed at

2022-03-27 23:50:25.753818

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: agm003580481).

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 agm003580481
data_agm003580481
_cell_length_a     8.53357
_cell_length_b     9.50454
_cell_length_c     11.88577
_cell_angle_alpha  90.00000
_cell_angle_beta   81.62339
_cell_angle_gamma  90.00000
_cell_volume       953.74179
_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 0.67696 0.16211 0.93736 1.00000
  Ba2 Ba 0.64776 0.19111 0.57340 1.00000
  Ba3 Ba 0.67337 0.44449 0.24617 1.00000
  Ba4 Ba 0.32663 0.55551 0.75383 1.00000
  Ba5 Ba 0.35224 0.80889 0.42660 1.00000
  Ba6 Ba 0.32304 0.83789 0.06264 1.00000
  Ba7 Ba 0.17696 0.33789 0.43736 1.00000
  Ba8 Ba 0.14776 0.30889 0.07340 1.00000
  Ba9 Ba 0.17337 0.05551 0.74617 1.00000
  Ba10 Ba 0.82663 0.94449 0.25383 1.00000
  Ba11 Ba 0.85224 0.69111 0.92660 1.00000
  Ba12 Ba 0.82304 0.66211 0.56264 1.00000
  Tl1 Tl 0.55519 0.88097 0.75684 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.44481 0.11903 0.24316 1.00000
  Tl4 Tl 0.05519 0.61903 0.25684 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.94481 0.38097 0.74316 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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