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Tl5(SnPb2)2

Alexandria ALEX

Alex-ID: agm005642196 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(SnPb2)2
Alex-ID
agm005642196
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.69
ų
Cell a
3.5546
Å
Cell b
15.3326
Å
Cell c
9.3952
Å
α angle
125.01
°
β angle
78.22
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(SnPb2)2
Tl
5.00 · 45.5%
Sn
2.00 · 18.2%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-34.6002
eV
Raw total energy
-34.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_491_spg12

Decomposition

Tl17Sn12 Sn TlPb

Computed at

2023-06-22 18:48:43.497993

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: agm005642196).

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 agm005642196
data_agm005642196
_cell_length_a     3.55464
_cell_length_b     15.33260
_cell_length_c     9.39525
_cell_angle_alpha  125.00969
_cell_angle_beta   78.22243
_cell_angle_gamma  70.18721
_cell_volume       337.69454
_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 0.49238 0.82255 0.54921 1.00000
  Tl2 Tl 0.50762 0.17745 0.45079 1.00000
  Tl3 Tl 0.48522 0.27813 0.18787 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.51478 0.72187 0.81213 1.00000
  Sn1 Sn 0.50014 0.63433 0.09107 1.00000
  Sn2 Sn 0.49986 0.36567 0.90893 1.00000
  Pb1 Pb 0.51256 0.54434 0.34160 1.00000
  Pb2 Pb 0.51177 0.90039 0.27466 1.00000
  Pb3 Pb 0.48744 0.45566 0.65840 1.00000
  Pb4 Pb 0.48823 0.09961 0.72534 1.00000
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