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Tl5BiPb6

Alexandria ALEX

Alex-ID: agm006111538 · Space group: C2/m (#12)

Basic Information

Formula
Tl5BiPb6
Alex-ID
agm006111538
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.92
ų
Cell a
6.0831
Å
Cell b
9.3432
Å
Cell c
9.3432
Å
α angle
69.67
°
β angle
122.31
°
γ angle
122.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5BiPb6
Pb
6.00 · 50.0%
Tl
5.00 · 41.7%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-37.9785
eV
Raw total energy
-37.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
6.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Tl2Pb7 Tl2Bi TlPb

Computed at

2023-09-11 02:30:27.024712

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: agm006111538).

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 agm006111538
data_agm006111538
_cell_length_a     6.08311
_cell_length_b     9.34315
_cell_length_c     9.34315
_cell_angle_alpha  69.66945
_cell_angle_beta   122.30713
_cell_angle_gamma  122.30713
_cell_volume       377.91661
_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
  Pb1 Pb 0.24786 0.08343 0.41157 1.00000
  Pb2 Pb 0.75214 0.58843 0.91657 1.00000
  Pb3 Pb 0.74269 0.24708 0.24708 1.00000
  Pb4 Pb 0.25731 0.75292 0.75292 1.00000
  Pb5 Pb 0.24786 0.41157 0.08343 1.00000
  Pb6 Pb 0.75214 0.91657 0.58843 1.00000
  Tl1 Tl 0.50000 0.16909 0.83091 1.00000
  Tl2 Tl 1.00000 0.33375 0.66625 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.00000 0.66625 0.33375 1.00000
  Tl5 Tl 0.50000 0.83091 0.16909 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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