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Tl5(Sn2Pb)2

Alexandria ALEX

Alex-ID: agm005663872 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(Sn2Pb)2
Alex-ID
agm005663872
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.62
ų
Cell a
3.5587
Å
Cell b
9.2658
Å
Cell c
11.8098
Å
α angle
80.33
°
β angle
62.00
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(Sn2Pb)2
Tl
5.00 · 45.5%
Sn
4.00 · 36.4%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-34.7775
eV
Raw total energy
-34.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Tl17Sn12 Sn TlPb

Computed at

2023-06-22 18:25:40.304503

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: agm005663872).

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 agm005663872
data_agm005663872
_cell_length_a     3.55866
_cell_length_b     9.26582
_cell_length_c     11.80978
_cell_angle_alpha  80.32612
_cell_angle_beta   62.00011
_cell_angle_gamma  89.88679
_cell_volume       337.61804
_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 0.98207 0.90576 0.67494 1.00000
  Tl2 Tl 0.01793 0.09424 0.32506 1.00000
  Tl3 Tl 0.82399 0.50679 0.78488 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.17601 0.49321 0.21512 1.00000
  Sn1 Sn 0.36888 0.19695 0.75181 1.00000
  Sn2 Sn 0.95588 0.30029 0.02876 1.00000
  Sn3 Sn 0.63112 0.80305 0.24819 1.00000
  Sn4 Sn 0.04412 0.69971 0.97124 1.00000
  Pb1 Pb 0.25427 0.34126 0.49711 1.00000
  Pb2 Pb 0.74573 0.65874 0.50289 1.00000
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