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Tl7Pb2Au3

Alexandria ALEX

Alex-ID: agm101290972 · Space group: P1 (#1)

Basic Information

Formula
Tl7Pb2Au3
Alex-ID
agm101290972
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
349.17
ų
Cell a
5.9533
Å
Cell b
6.8937
Å
Cell c
10.8019
Å
α angle
63.03
°
β angle
77.78
°
γ angle
62.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7Pb2Au3
Tl
7.00 · 58.3%
Pb
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-33.9453
eV
Raw total energy
-33.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0584
eV
DOS at Fermi level
4.5631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_161_spg2

Decomposition

Pb2Au Tl2Au Tl

Computed at

2025-05-18 13:12:08

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: agm101290972).

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 agm101290972
data_agm101290972
_cell_length_a     5.95330
_cell_length_b     6.89366
_cell_length_c     10.80191
_cell_angle_alpha  63.03017
_cell_angle_beta   77.78398
_cell_angle_gamma  62.09770
_cell_volume       349.16729
_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 0.24079 0.60855 0.45751 1.00000
  Tl2 Tl 0.39895 0.60271 0.11760 1.00000
  Tl3 Tl 0.81593 0.62650 0.29060 1.00000
  Tl4 Tl 0.42821 0.05636 0.41731 1.00000
  Tl5 Tl 0.64032 0.51054 0.76236 1.00000
  Tl6 Tl 0.82601 0.12237 0.58771 1.00000
  Tl7 Tl 0.27623 0.06863 0.77015 1.00000
  Pb1 Pb 0.82934 0.82255 0.93624 1.00000
  Pb2 Pb 0.23512 0.22955 0.05033 1.00000
  Au1 Au 0.77969 0.13981 0.06401 1.00000
  Au2 Au 0.91244 0.13758 0.30306 1.00000
  Au3 Au 0.11697 0.57484 0.74313 1.00000
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