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Tl5Au4

Alexandria ALEX

Alex-ID: agm003221817 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tl5Au4
Alex-ID
agm003221817
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
461.01
ų
Cell a
8.7892
Å
Cell b
8.7892
Å
Cell c
6.8911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Au4
Au
8.00 · 44.4%
Tl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-49.3371
eV
Raw total energy
-49.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_50_spg193

Decomposition

Tl4Au3 TlAu

Computed at

2021-12-15 22:35:44.762350

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: agm003221817).

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 agm003221817
data_agm003221817
_cell_length_a     8.78918
_cell_length_b     8.78918
_cell_length_c     6.89105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       461.01263
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.38688 0.25000 1.00000
  Au4 Au 0.61312 0.61312 0.25000 1.00000
  Au5 Au 0.38688 0.00000 0.25000 1.00000
  Au6 Au 0.00000 0.61312 0.75000 1.00000
  Au7 Au 0.38688 0.38688 0.75000 1.00000
  Au8 Au 0.61312 0.00000 0.75000 1.00000
  Tl1 Tl 0.00000 0.72365 0.25000 1.00000
  Tl2 Tl 0.27635 0.27635 0.25000 1.00000
  Tl3 Tl 0.72365 0.00000 0.25000 1.00000
  Tl4 Tl 0.00000 0.27635 0.75000 1.00000
  Tl5 Tl 0.72365 0.72365 0.75000 1.00000
  Tl6 Tl 0.27635 0.00000 0.75000 1.00000
  Tl7 Tl 0.66667 0.33333 0.00000 1.00000
  Tl8 Tl 0.33333 0.66667 0.50000 1.00000
  Tl9 Tl 0.33333 0.66667 0.00000 1.00000
  Tl10 Tl 0.66667 0.33333 0.50000 1.00000
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