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Tl6BiAu3

Alexandria ALEX

Alex-ID: agm005997592 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tl6BiAu3
Alex-ID
agm005997592
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
584.36
ų
Cell a
4.7862
Å
Cell b
10.4540
Å
Cell c
12.6976
Å
α angle
113.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6BiAu3
Tl
12.00 · 60.0%
Bi
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-55.6904
eV
Raw total energy
-55.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
6.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_623_spg11

Decomposition

Tl2Au TlBiAu Tl2Bi

Computed at

2023-10-11 14:09:07

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: agm005997592).

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 agm005997592
data_agm005997592
_cell_length_a     4.78617
_cell_length_b     10.45402
_cell_length_c     12.69757
_cell_angle_alpha  113.10534
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       584.35647
_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 0.75000 0.46050 0.58086 1.00000
  Tl2 Tl 0.25000 0.53950 0.41914 1.00000
  Tl3 Tl 0.75000 0.86036 0.10549 1.00000
  Tl4 Tl 0.25000 0.13964 0.89451 1.00000
  Tl5 Tl 0.75000 0.38983 0.03494 1.00000
  Tl6 Tl 0.25000 0.61017 0.96506 1.00000
  Tl7 Tl 0.75000 0.70197 0.29602 1.00000
  Tl8 Tl 0.25000 0.29803 0.70398 1.00000
  Tl9 Tl 0.75000 0.11253 0.47283 1.00000
  Tl10 Tl 0.25000 0.88747 0.52717 1.00000
  Tl11 Tl 0.75000 0.78357 0.80837 1.00000
  Tl12 Tl 0.25000 0.21643 0.19163 1.00000
  Bi1 Bi 0.75000 0.04454 0.70371 1.00000
  Bi2 Bi 0.25000 0.95546 0.29629 1.00000
  Au1 Au 0.75000 0.47079 0.82410 1.00000
  Au2 Au 0.25000 0.52921 0.17590 1.00000
  Au3 Au 0.75000 0.72465 0.55111 1.00000
  Au4 Au 0.25000 0.27535 0.44889 1.00000
  Au5 Au 0.75000 0.10117 0.03704 1.00000
  Au6 Au 0.25000 0.89883 0.96296 1.00000
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