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Tl8AgAu6

Alexandria ALEX

Alex-ID: agm072986167 · Space group: R-3 (#148)

Basic Information

Formula
Tl8AgAu6
Alex-ID
agm072986167
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
385.41
ų
Cell a
7.2794
Å
Cell b
7.2794
Å
Cell c
7.2794
Å
α angle
91.35
°
β angle
91.35
°
γ angle
91.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8AgAu6
Tl
8.00 · 53.3%
Ag
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-40.9571
eV
Raw total energy
-40.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

AgAu Tl2Au AgAu6

Computed at

2024-10-05 01:35:51.231558

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: agm072986167).

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 agm072986167
data_agm072986167
_cell_length_a     7.27939
_cell_length_b     7.27939
_cell_length_c     7.27939
_cell_angle_alpha  91.34884
_cell_angle_beta   91.34884
_cell_angle_gamma  91.34884
_cell_volume       385.40516
_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 0.75933 0.75933 0.75933 1.00000
  Tl2 Tl 0.24067 0.24067 0.24067 1.00000
  Tl3 Tl 0.18844 0.63813 0.93729 1.00000
  Tl4 Tl 0.63813 0.93729 0.18844 1.00000
  Tl5 Tl 0.93729 0.18844 0.63813 1.00000
  Tl6 Tl 0.81156 0.36187 0.06271 1.00000
  Tl7 Tl 0.36187 0.06271 0.81156 1.00000
  Tl8 Tl 0.06271 0.81156 0.36187 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80209 0.51111 0.43912 1.00000
  Au2 Au 0.51111 0.43912 0.80209 1.00000
  Au3 Au 0.43912 0.80209 0.51111 1.00000
  Au4 Au 0.19791 0.48889 0.56088 1.00000
  Au5 Au 0.48889 0.56088 0.19791 1.00000
  Au6 Au 0.56088 0.19791 0.48889 1.00000
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