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Tl6BiPb2

Alexandria ALEX

Alex-ID: agm005652537 · Space group: C2/m (#12)

Basic Information

Formula
Tl6BiPb2
Alex-ID
agm005652537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.56
ų
Cell a
7.7016
Å
Cell b
6.3342
Å
Cell c
8.5507
Å
α angle
86.54
°
β angle
84.31
°
γ angle
52.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6BiPb2
Tl
6.00 · 66.7%
Bi
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-24.4886
eV
Raw total energy
-24.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3405_spg12

Decomposition

Tl5Bi Tl2Bi TlPb

Computed at

2023-07-09 20:49:55.144999

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: agm005652537).

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 agm005652537
data_agm005652537
_cell_length_a     7.70159
_cell_length_b     6.33422
_cell_length_c     8.55069
_cell_angle_alpha  86.54124
_cell_angle_beta   84.30558
_cell_angle_gamma  52.55962
_cell_volume       329.56348
_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 0.94680 0.60813 0.79873 1.00000
  Tl2 Tl 0.55492 0.39187 0.79873 1.00000
  Tl3 Tl 0.39589 1.00000 0.84201 1.00000
  Tl4 Tl 0.44508 0.60813 0.20127 1.00000
  Tl5 Tl 0.05320 0.39187 0.20127 1.00000
  Tl6 Tl 0.60411 0.00000 0.15799 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.34001 0.31998 0.50000 1.00000
  Pb2 Pb 0.65999 0.68002 0.50000 1.00000
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