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Tl5(BiPb3)2

Alexandria ALEX

Alex-ID: agm005674018 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(BiPb3)2
Alex-ID
agm005674018
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.21
ų
Cell a
9.4240
Å
Cell b
8.7220
Å
Cell c
6.0283
Å
α angle
62.93
°
β angle
109.58
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(BiPb3)2
Tl
5.00 · 38.5%
Bi
2.00 · 15.4%
Pb
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-41.8939
eV
Raw total energy
-41.8939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_142_spg2

Decomposition

TlBiPb Tl2Pb7 Tl2Bi

Computed at

2023-06-21 05:29:40.454265

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: agm005674018).

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 agm005674018
data_agm005674018
_cell_length_a     9.42399
_cell_length_b     8.72204
_cell_length_c     6.02829
_cell_angle_alpha  62.92836
_cell_angle_beta   109.58351
_cell_angle_gamma  90.28206
_cell_volume       409.20697
_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 0.46236 0.61664 0.15041 1.00000
  Tl2 Tl 0.53764 0.38336 0.84959 1.00000
  Tl3 Tl 0.76940 0.68833 0.92633 1.00000
  Tl4 Tl 0.23060 0.31167 0.07367 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.69367 0.92292 0.24348 1.00000
  Bi2 Bi 0.30633 0.07708 0.75652 1.00000
  Pb1 Pb 0.84549 0.46572 0.60984 1.00000
  Pb2 Pb 0.61817 0.15247 0.54867 1.00000
  Pb3 Pb 0.07453 0.77347 0.68388 1.00000
  Pb4 Pb 0.15451 0.53428 0.39016 1.00000
  Pb5 Pb 0.38183 0.84753 0.45133 1.00000
  Pb6 Pb 0.92547 0.22653 0.31612 1.00000
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