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Tl4Bi2Pb5

Alexandria ALEX

Alex-ID: agm005684304 · Space group: R-3m (#166)

Basic Information

Formula
Tl4Bi2Pb5
Alex-ID
agm005684304
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
349.31
ų
Cell a
3.5290
Å
Cell b
3.5290
Å
Cell c
32.4516
Å
α angle
86.88
°
β angle
86.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Bi2Pb5
Tl
4.00 · 36.4%
Bi
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-35.2374
eV
Raw total energy
-35.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
5.5129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_433_spg166

Decomposition

TlBiPb Tl2Pb7 Tl2Bi

Computed at

2023-06-24 09:05:52.602468

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: agm005684304).

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 agm005684304
data_agm005684304
_cell_length_a     3.52900
_cell_length_b     3.52900
_cell_length_c     32.45157
_cell_angle_alpha  86.88308
_cell_angle_beta   86.88309
_cell_angle_gamma  60.00000
_cell_volume       349.31024
_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 0.31820 0.31820 0.04539 1.00000
  Tl2 Tl 0.41072 0.41072 0.76785 1.00000
  Tl3 Tl 0.58928 0.58928 0.23215 1.00000
  Tl4 Tl 0.68180 0.68180 0.95461 1.00000
  Bi1 Bi 0.86365 0.86365 0.40906 1.00000
  Bi2 Bi 0.13635 0.13635 0.59094 1.00000
  Pb1 Pb 0.22702 0.22702 0.31894 1.00000
  Pb2 Pb 0.37751 0.37751 0.86747 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.62249 0.62249 0.13253 1.00000
  Pb5 Pb 0.77298 0.77298 0.68106 1.00000
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