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Tl2SnPb12

Alexandria ALEX

Alex-ID: agm005779237 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Tl2SnPb12
Alex-ID
agm005779237
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,035.29
ų
Cell a
6.6722
Å
Cell b
6.6722
Å
Cell c
23.2554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SnPb12
Tl
4.00 · 13.3%
Sn
2.00 · 6.7%
Pb
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
0.0999
eV/atom
Corrected total energy
-103.4744
eV
Raw total energy
-103.4743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

TlPb5 Pb Sn

Computed at

2023-07-18 07:39:08.485115

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: agm005779237).

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 agm005779237
data_agm005779237
_cell_length_a     6.67221
_cell_length_b     6.67221
_cell_length_c     23.25540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1035.29229
_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 0.50000 1.00000 0.27695 1.00000
  Tl2 Tl 1.00000 0.50000 0.27695 1.00000
  Tl3 Tl 0.00000 0.50000 0.72305 1.00000
  Tl4 Tl 0.50000 0.00000 0.72305 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.80236 1.00000
  Pb2 Pb 1.00000 1.00000 0.80236 1.00000
  Pb3 Pb 0.74697 0.75303 0.90209 1.00000
  Pb4 Pb 0.24697 0.74697 0.90209 1.00000
  Pb5 Pb 1.00000 1.00000 0.33570 1.00000
  Pb6 Pb 0.25303 0.75303 0.09791 1.00000
  Pb7 Pb 0.81528 0.31528 0.56723 1.00000
  Pb8 Pb 0.50000 0.50000 0.33570 1.00000
  Pb9 Pb 0.25303 0.24697 0.90209 1.00000
  Pb10 Pb 0.75303 0.74697 0.09791 1.00000
  Pb11 Pb 0.31528 0.18472 0.56723 1.00000
  Pb12 Pb 0.68472 0.18472 0.43277 1.00000
  Pb13 Pb 0.00000 0.00000 0.66430 1.00000
  Pb14 Pb 0.18472 0.31528 0.43277 1.00000
  Pb15 Pb 0.24697 0.25303 0.09791 1.00000
  Pb16 Pb 0.81528 0.68472 0.43277 1.00000
  Pb17 Pb 0.68472 0.81528 0.56723 1.00000
  Pb18 Pb 0.00000 0.00000 0.19764 1.00000
  Pb19 Pb 0.18472 0.68472 0.56723 1.00000
  Pb20 Pb 0.50000 0.50000 0.66430 1.00000
  Pb21 Pb 0.75303 0.25303 0.90209 1.00000
  Pb22 Pb 0.50000 0.50000 0.19764 1.00000
  Pb23 Pb 0.31528 0.81528 0.43277 1.00000
  Pb24 Pb 0.74697 0.24697 0.09791 1.00000
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