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Tl3(BiPb2)2

Alexandria ALEX

Alex-ID: agm003333164 · Space group: P-1 (#2)

Basic Information

Formula
Tl3(BiPb2)2
Alex-ID
agm003333164
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.28
ų
Cell a
6.0743
Å
Cell b
6.2724
Å
Cell c
9.5106
Å
α angle
69.21
°
β angle
89.24
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(BiPb2)2
Tl
3.00 · 33.3%
Bi
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-29.6363
eV
Raw total energy
-29.6363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

TlBiPb Tl2Pb7 Tl2Bi

Computed at

2022-01-30 06:25:52.489771

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: agm003333164).

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 agm003333164
data_agm003333164
_cell_length_a     6.07431
_cell_length_b     6.27241
_cell_length_c     9.51064
_cell_angle_alpha  69.20505
_cell_angle_beta   89.23776
_cell_angle_gamma  59.42149
_cell_volume       285.27509
_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 0.56466 0.22227 0.66662 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.43534 0.77773 0.33338 1.00000
  Bi1 Bi 0.76496 0.11713 0.32940 1.00000
  Bi2 Bi 0.23504 0.88287 0.67060 1.00000
  Pb1 Pb 0.33272 0.33728 0.00189 1.00000
  Pb2 Pb 0.89344 0.57040 0.65905 1.00000
  Pb3 Pb 0.10656 0.42960 0.34095 1.00000
  Pb4 Pb 0.66728 0.66272 0.99811 1.00000
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