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Tl12BiPb6

Alexandria ALEX

Alex-ID: agm006100313 · Space group: R-3 (#148)

Basic Information

Formula
Tl12BiPb6
Alex-ID
agm006100313
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
623.46
ų
Cell a
8.5429
Å
Cell b
8.5429
Å
Cell c
8.5429
Å
α angle
90.29
°
β angle
90.29
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12BiPb6
Tl
12.00 · 63.2%
Bi
1.00 · 5.3%
Pb
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-53.9603
eV
Raw total energy
-53.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Tl7Bi Tl5Bi TlPb

Computed at

2023-08-30 01:47:38.892340

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: agm006100313).

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 agm006100313
data_agm006100313
_cell_length_a     8.54294
_cell_length_b     8.54294
_cell_length_c     8.54294
_cell_angle_alpha  90.29122
_cell_angle_beta   90.29123
_cell_angle_gamma  90.29123
_cell_volume       623.45527
_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 0.56913 0.19710 0.47853 1.00000
  Tl2 Tl 0.19710 0.47853 0.56913 1.00000
  Tl3 Tl 0.47853 0.56913 0.19710 1.00000
  Tl4 Tl 0.43087 0.80290 0.52147 1.00000
  Tl5 Tl 0.80290 0.52147 0.43087 1.00000
  Tl6 Tl 0.52147 0.43087 0.80290 1.00000
  Tl7 Tl 0.95928 0.84732 0.62770 1.00000
  Tl8 Tl 0.37230 0.04072 0.15268 1.00000
  Tl9 Tl 0.15268 0.37230 0.04072 1.00000
  Tl10 Tl 0.04072 0.15268 0.37230 1.00000
  Tl11 Tl 0.62770 0.95928 0.84732 1.00000
  Tl12 Tl 0.84732 0.62770 0.95928 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.26776 0.11053 0.73807 1.00000
  Pb2 Pb 0.88947 0.26193 0.73224 1.00000
  Pb3 Pb 0.26193 0.73224 0.88947 1.00000
  Pb4 Pb 0.73224 0.88947 0.26193 1.00000
  Pb5 Pb 0.11053 0.73807 0.26776 1.00000
  Pb6 Pb 0.73807 0.26776 0.11053 1.00000
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