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TlPb2Au3

Alexandria ALEX

Alex-ID: agm034898833 · Space group: C2/m (#12)

Basic Information

Formula
TlPb2Au3
Alex-ID
agm034898833
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.19
ų
Cell a
4.2260
Å
Cell b
4.2260
Å
Cell c
9.0692
Å
α angle
81.25
°
β angle
98.75
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPb2Au3
Tl
1.00 · 16.7%
Pb
2.00 · 33.3%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.0185
eV/atom
Corrected total energy
-19.7259
eV
Raw total energy
-19.7259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
2.8372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1792_spg115

Decomposition

Tl2Au PbAu2 PbAu

Computed at

2025-04-13 12:53:06

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: agm034898833).

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 agm034898833
data_agm034898833
_cell_length_a     4.22604
_cell_length_b     4.22604
_cell_length_c     9.06925
_cell_angle_alpha  81.25316
_cell_angle_beta   98.74684
_cell_angle_gamma  90.20851
_cell_volume       158.19415
_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 0.00000 0.50000 1.00000
  Pb1 Pb 0.32277 0.67723 0.16752 1.00000
  Pb2 Pb 0.67723 0.32277 0.83248 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.17809 0.82191 0.83184 1.00000
  Au3 Au 0.82191 0.17809 0.16816 1.00000
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