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Tl6AsAu

Alexandria ALEX

Alex-ID: agm005798366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl6AsAu
Alex-ID
agm005798366
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.03
ų
Cell a
4.3243
Å
Cell b
8.9566
Å
Cell c
9.0220
Å
α angle
48.19
°
β angle
75.68
°
γ angle
76.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6AsAu
Tl
6.00 · 75.0%
As
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-22.0072
eV
Raw total energy
-22.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
2.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_690_spg12

Decomposition

Tl2AsAu Tl

Computed at

2023-07-24 16:27:03.051295

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: agm005798366).

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 agm005798366
data_agm005798366
_cell_length_a     4.32427
_cell_length_b     8.95655
_cell_length_c     9.02198
_cell_angle_alpha  48.19332
_cell_angle_beta   75.68162
_cell_angle_gamma  76.15423
_cell_volume       251.02672
_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 0.89238 0.44033 0.76609 1.00000
  Tl2 Tl 0.60072 0.06398 0.74110 1.00000
  Tl3 Tl 0.75281 0.23105 0.26741 1.00000
  Tl4 Tl 0.39928 0.93602 0.25890 1.00000
  Tl5 Tl 0.10762 0.55967 0.23391 1.00000
  Tl6 Tl 0.24719 0.76895 0.73259 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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