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Tl(PbAu)3

Alexandria ALEX

Alex-ID: agm003545257 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl(PbAu)3
Alex-ID
agm003545257
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.90
ų
Cell a
7.4254
Å
Cell b
7.4254
Å
Cell c
8.0566
Å
α angle
95.56
°
β angle
95.56
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(PbAu)3
Tl
2.00 · 14.3%
Pb
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.0216
eV/atom
Corrected total energy
-46.9487
eV
Raw total energy
-46.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
5.3585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_314_spg12

Decomposition

Pb2Au Tl2Au PbAu

Computed at

2022-04-25 21:39:19.665857

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: agm003545257).

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 agm003545257
data_agm003545257
_cell_length_a     7.42536
_cell_length_b     7.42536
_cell_length_c     8.05657
_cell_angle_alpha  95.55613
_cell_angle_beta   95.55613
_cell_angle_gamma  120.12747
_cell_volume       376.89878
_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 0.76489 0.76489 0.01560 1.00000
  Tl2 Tl 0.23511 0.23511 0.98440 1.00000
  Pb1 Pb 0.62894 0.62894 0.36568 1.00000
  Pb2 Pb 0.21058 0.78942 0.50000 1.00000
  Pb3 Pb 0.78942 0.21058 0.50000 1.00000
  Pb4 Pb 0.25713 0.74287 0.00000 1.00000
  Pb5 Pb 0.74287 0.25713 0.00000 1.00000
  Pb6 Pb 0.37106 0.37106 0.63432 1.00000
  Au1 Au 0.04224 0.04224 0.33017 1.00000
  Au2 Au 0.86000 0.55502 0.74436 1.00000
  Au3 Au 0.55502 0.86000 0.74436 1.00000
  Au4 Au 0.14000 0.44498 0.25564 1.00000
  Au5 Au 0.44498 0.14000 0.25564 1.00000
  Au6 Au 0.95776 0.95776 0.66983 1.00000
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