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Tl4Sb2Pb5

Alexandria ALEX

Alex-ID: agm005679853 · Space group: R-3m (#166)

Basic Information

Formula
Tl4Sb2Pb5
Alex-ID
agm005679853
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
341.58
ų
Cell a
3.5139
Å
Cell b
3.5139
Å
Cell c
32.0083
Å
α angle
86.85
°
β angle
86.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Sb2Pb5
Tl
4.00 · 36.4%
Sb
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
0.0740
eV/atom
Corrected total energy
-35.4380
eV
Raw total energy
-35.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
5.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_433_spg166

Decomposition

Tl2Pb7 TlSbPb TlPb

Computed at

2023-06-22 13:02:06.158633

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: agm005679853).

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 agm005679853
data_agm005679853
_cell_length_a     3.51388
_cell_length_b     3.51387
_cell_length_c     32.00834
_cell_angle_alpha  86.85343
_cell_angle_beta   86.85344
_cell_angle_gamma  60.00000
_cell_volume       341.57996
_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 0.31778 0.31778 0.04665 1.00000
  Tl2 Tl 0.41240 0.41240 0.76279 1.00000
  Tl3 Tl 0.58760 0.58760 0.23721 1.00000
  Tl4 Tl 0.68222 0.68222 0.95335 1.00000
  Sb1 Sb 0.86250 0.86250 0.41251 1.00000
  Sb2 Sb 0.13750 0.13750 0.58749 1.00000
  Pb1 Pb 0.22422 0.22422 0.32733 1.00000
  Pb2 Pb 0.37856 0.37856 0.86432 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.62144 0.62144 0.13568 1.00000
  Pb5 Pb 0.77578 0.77578 0.67267 1.00000
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