Navigation

HEAS Data Platform · Materials Science Database

Tl3PbAu8

Alexandria ALEX

Alex-ID: agm003586751 · Space group: R3m (#160)

Basic Information

Formula
Tl3PbAu8
Alex-ID
agm003586751
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
265.34
ų
Cell a
5.6455
Å
Cell b
5.6455
Å
Cell c
10.1505
Å
α angle
73.85
°
β angle
73.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3PbAu8
Tl
3.00 · 25.0%
Pb
1.00 · 8.3%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-37.0575
eV
Raw total energy
-37.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PbAu2 Au TlAu

Computed at

2022-04-03 09:02:22.306179

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: agm003586751).

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 agm003586751
data_agm003586751
_cell_length_a     5.64554
_cell_length_b     5.64554
_cell_length_c     10.15052
_cell_angle_alpha  73.85370
_cell_angle_beta   73.85370
_cell_angle_gamma  60.00000
_cell_volume       265.33716
_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 0.37134 0.37134 0.88597 1.00000
  Tl2 Tl 0.00332 0.00332 0.99003 1.00000
  Tl3 Tl 0.49539 0.49539 0.51382 1.00000
  Pb1 Pb 0.87967 0.87967 0.36098 1.00000
  Au1 Au 0.93506 0.43730 0.19035 1.00000
  Au2 Au 0.43985 0.93786 0.68443 1.00000
  Au3 Au 0.43730 0.43730 0.19035 1.00000
  Au4 Au 0.93786 0.93786 0.68443 1.00000
  Au5 Au 0.18737 0.18737 0.43789 1.00000
  Au6 Au 0.68768 0.68768 0.93697 1.00000
  Au7 Au 0.43730 0.93506 0.19035 1.00000
  Au8 Au 0.93786 0.43985 0.68443 1.00000
Get direct link