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Tl12Bi4Pb

Alexandria ALEX

Alex-ID: agm099640208 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tl12Bi4Pb
Alex-ID
agm099640208
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
561.52
ų
Cell a
9.9524
Å
Cell b
9.9524
Å
Cell c
5.6690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Bi4Pb
Tl
12.00 · 70.6%
Bi
4.00 · 23.5%
Pb
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
0.1053
eV/atom
Corrected total energy
-45.8372
eV
Raw total energy
-45.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Tl5Bi Tl2Bi TlPb

Computed at

2025-04-21 12:32:36

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: agm099640208).

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 agm099640208
data_agm099640208
_cell_length_a     9.95242
_cell_length_b     9.95242
_cell_length_c     5.66903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.52092
_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 0.69365 0.50000 1.00000
  Tl2 Tl 0.50000 0.73436 0.50000 1.00000
  Tl3 Tl 0.00000 0.30635 0.50000 1.00000
  Tl4 Tl 0.50000 0.26564 0.50000 1.00000
  Tl5 Tl 0.69365 0.00000 0.50000 1.00000
  Tl6 Tl 0.30635 0.00000 0.50000 1.00000
  Tl7 Tl 0.73436 0.50000 0.50000 1.00000
  Tl8 Tl 0.26564 0.50000 0.50000 1.00000
  Tl9 Tl 0.00000 0.00000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.00000 1.00000
  Tl11 Tl 0.00000 0.50000 0.00000 1.00000
  Tl12 Tl 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74425 0.74425 0.00000 1.00000
  Bi2 Bi 0.25575 0.74425 0.00000 1.00000
  Bi3 Bi 0.74425 0.25575 0.00000 1.00000
  Bi4 Bi 0.25575 0.25575 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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