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Tl6SnPb5

Alexandria ALEX

Alex-ID: agm006121997 · Space group: C2/m (#12)

Basic Information

Formula
Tl6SnPb5
Alex-ID
agm006121997
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.02
ų
Cell a
6.2075
Å
Cell b
7.7462
Å
Cell c
7.7462
Å
α angle
85.20
°
β angle
94.53
°
γ angle
94.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6SnPb5
Pb
5.00 · 41.7%
Tl
6.00 · 50.0%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-36.6283
eV
Raw total energy
-36.6283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.5150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Tl17Sn12 Sn TlPb

Computed at

2023-09-08 19:01:59.357025

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: agm006121997).

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 agm006121997
data_agm006121997
_cell_length_a     6.20750
_cell_length_b     7.74619
_cell_length_c     7.74620
_cell_angle_alpha  85.19668
_cell_angle_beta   94.52803
_cell_angle_gamma  94.52805
_cell_volume       369.02337
_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 0.50000 0.16491 0.83509 1.00000
  Pb2 Pb 0.00000 0.32982 0.67018 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 1.00000 0.67018 0.32982 1.00000
  Pb5 Pb 0.50000 0.83509 0.16491 1.00000
  Tl1 Tl 0.24962 0.08332 0.41435 1.00000
  Tl2 Tl 0.75038 0.58565 0.91668 1.00000
  Tl3 Tl 0.75352 0.24802 0.24802 1.00000
  Tl4 Tl 0.24648 0.75198 0.75198 1.00000
  Tl5 Tl 0.24962 0.41435 0.08332 1.00000
  Tl6 Tl 0.75038 0.91668 0.58565 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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