Navigation

HEAS Data Platform · Materials Science Database

Tl(Pb3Au)2

Alexandria ALEX

Alex-ID: agm005690295 · Space group: Immm (#71)

Basic Information

Formula
Tl(Pb3Au)2
Alex-ID
agm005690295
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
524.42
ų
Cell a
8.8341
Å
Cell b
8.8341
Å
Cell c
8.8341
Å
α angle
102.44
°
β angle
114.61
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Pb3Au)2
Tl
2.00 · 11.1%
Pb
12.00 · 66.7%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-62.8685
eV
Raw total energy
-62.8685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Tl2Pb7 TlPb Pb2Au

Computed at

2023-07-06 11:39:27.239766

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: agm005690295).

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 agm005690295
data_agm005690295
_cell_length_a     8.83412
_cell_length_b     8.83412
_cell_length_c     8.83412
_cell_angle_alpha  102.43989
_cell_angle_beta   114.60650
_cell_angle_gamma  111.60470
_cell_volume       524.41805
_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 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.51579 0.80751 0.70828 1.00000
  Pb2 Pb 0.48421 0.19249 0.29172 1.00000
  Pb3 Pb 0.09922 0.80751 0.29172 1.00000
  Pb4 Pb 0.90078 0.19249 0.70828 1.00000
  Pb5 Pb 0.78383 0.03197 0.24813 1.00000
  Pb6 Pb 0.21617 0.96803 0.75187 1.00000
  Pb7 Pb 0.21617 0.46430 0.24813 1.00000
  Pb8 Pb 0.78383 0.53570 0.75187 1.00000
  Pb9 Pb 0.70480 0.32591 0.03071 1.00000
  Pb10 Pb 0.29520 0.67409 0.96929 1.00000
  Pb11 Pb 0.29520 0.32591 0.62111 1.00000
  Pb12 Pb 0.70480 0.67409 0.37889 1.00000
  Au1 Au 0.50000 0.12918 0.62918 1.00000
  Au2 Au 0.50000 0.87082 0.37082 1.00000
  Au3 Au 0.65189 0.65189 1.00000 1.00000
  Au4 Au 0.34811 0.34811 0.00000 1.00000
Get direct link