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Tl3Bi5Pb

Alexandria ALEX

Alex-ID: agm072321152 · Space group: P1 (#1)

Basic Information

Formula
Tl3Bi5Pb
Alex-ID
agm072321152
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
310.54
ų
Cell a
6.3646
Å
Cell b
6.8023
Å
Cell c
8.8919
Å
α angle
91.14
°
β angle
102.58
°
γ angle
123.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Bi5Pb
Tl
3.00 · 33.3%
Bi
5.00 · 55.6%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-29.8315
eV
Raw total energy
-29.8315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1093
eV
DOS at Fermi level
4.5265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1488_spg8

Decomposition

Tl3(Bi2Pb)2 Tl2Bi Bi

Computed at

2024-09-25 00:01:04.002536

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: agm072321152).

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 agm072321152
data_agm072321152
_cell_length_a     6.36460
_cell_length_b     6.80233
_cell_length_c     8.89191
_cell_angle_alpha  91.14486
_cell_angle_beta   102.57851
_cell_angle_gamma  123.00504
_cell_volume       310.54250
_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 0.68886 0.26874 0.29427 1.00000
  Tl2 Tl 0.68556 0.76014 0.25009 1.00000
  Tl3 Tl 0.28438 0.32878 0.50246 1.00000
  Bi1 Bi 0.28082 0.81707 0.46365 1.00000
  Bi2 Bi 0.09490 0.21630 0.08053 1.00000
  Bi3 Bi 0.91243 0.62264 0.69290 1.00000
  Bi4 Bi 0.09700 0.69740 0.06609 1.00000
  Bi5 Bi 0.85551 0.06787 0.71321 1.00000
  Pb1 Pb 0.48108 0.17194 0.88713 1.00000
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