Navigation

HEAS Data Platform · Materials Science Database

Sn8SbPb6

Alexandria ALEX

Alex-ID: agm072519977 · Space group: R-3 (#148)

Basic Information

Formula
Sn8SbPb6
Alex-ID
agm072519977
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
455.61
ų
Cell a
7.9605
Å
Cell b
7.9605
Å
Cell c
7.9605
Å
α angle
74.09
°
β angle
74.09
°
γ angle
74.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn8SbPb6
Sn
8.00 · 53.3%
Sb
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
0.0769
eV/atom
Corrected total energy
-57.2422
eV
Raw total energy
-57.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Sn2Sb2Pb Sn Pb

Computed at

2024-10-07 08:10:19.200448

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: agm072519977).

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 agm072519977
data_agm072519977
_cell_length_a     7.96053
_cell_length_b     7.96053
_cell_length_c     7.96053
_cell_angle_alpha  74.08680
_cell_angle_beta   74.08680
_cell_angle_gamma  74.08680
_cell_volume       455.60651
_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
  Sn1 Sn 0.23708 0.23708 0.23708 1.00000
  Sn2 Sn 0.76292 0.76292 0.76292 1.00000
  Sn3 Sn 0.85238 0.05268 0.39328 1.00000
  Sn4 Sn 0.39328 0.85238 0.05268 1.00000
  Sn5 Sn 0.05268 0.39328 0.85238 1.00000
  Sn6 Sn 0.14762 0.94732 0.60672 1.00000
  Sn7 Sn 0.60672 0.14762 0.94732 1.00000
  Sn8 Sn 0.94732 0.60672 0.14762 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.19144 0.60448 0.42176 1.00000
  Pb2 Pb 0.42176 0.19144 0.60448 1.00000
  Pb3 Pb 0.60448 0.42176 0.19144 1.00000
  Pb4 Pb 0.80856 0.39552 0.57824 1.00000
  Pb5 Pb 0.57824 0.80856 0.39552 1.00000
  Pb6 Pb 0.39552 0.57824 0.80856 1.00000
Get direct link