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Tl6SbPb2

Alexandria ALEX

Alex-ID: agm003481985 · Space group: C2/m (#12)

Basic Information

Formula
Tl6SbPb2
Alex-ID
agm003481985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.17
ų
Cell a
4.2207
Å
Cell b
9.2338
Å
Cell c
9.2338
Å
α angle
125.54
°
β angle
84.04
°
γ angle
84.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6SbPb2
Tl
6.00 · 66.7%
Sb
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-25.5180
eV
Raw total energy
-25.5180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Tl5Sb TlSbPb TlPb

Computed at

2022-03-10 17:37:34.419892

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: agm003481985).

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 agm003481985
data_agm003481985
_cell_length_a     4.22074
_cell_length_b     9.23377
_cell_length_c     9.23377
_cell_angle_alpha  125.54258
_cell_angle_beta   84.03671
_cell_angle_gamma  84.03671
_cell_volume       285.17299
_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 0.83038 0.49570 0.16884 1.00000
  Tl2 Tl 0.16962 0.50430 0.83116 1.00000
  Tl3 Tl 0.66528 0.67350 0.67350 1.00000
  Tl4 Tl 0.83038 0.16884 0.49570 1.00000
  Tl5 Tl 0.16962 0.83116 0.50430 1.00000
  Tl6 Tl 0.33472 0.32650 0.32650 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.84992 0.15008 1.00000
  Pb2 Pb 0.50000 0.15008 0.84992 1.00000
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