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Tl(BiPb3)2

Alexandria ALEX

Alex-ID: agm003482012 · Space group: C2/m (#12)

Basic Information

Formula
Tl(BiPb3)2
Alex-ID
agm003482012
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.11
ų
Cell a
3.5066
Å
Cell b
8.2361
Å
Cell c
10.5824
Å
α angle
78.40
°
β angle
80.46
°
γ angle
77.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(BiPb3)2
Tl
1.00 · 11.1%
Bi
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-31.9768
eV
Raw total energy
-31.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Tl3(Bi2Pb)2 Pb Bi

Computed at

2022-03-12 03:33:39.500947

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: agm003482012).

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 agm003482012
data_agm003482012
_cell_length_a     3.50662
_cell_length_b     8.23610
_cell_length_c     10.58241
_cell_angle_alpha  78.40192
_cell_angle_beta   80.46316
_cell_angle_gamma  77.70873
_cell_volume       290.10574
_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 0.00000 0.00000 1.00000
  Bi1 Bi 0.34308 0.01605 0.29779 1.00000
  Bi2 Bi 0.65692 0.98395 0.70221 1.00000
  Pb1 Pb 0.76750 0.35827 0.10674 1.00000
  Pb2 Pb 0.23250 0.64173 0.89326 1.00000
  Pb3 Pb 0.37479 0.69810 0.55232 1.00000
  Pb4 Pb 0.04678 0.65212 0.25432 1.00000
  Pb5 Pb 0.95322 0.34788 0.74568 1.00000
  Pb6 Pb 0.62521 0.30190 0.44768 1.00000
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