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Sn3SbPb6

Alexandria ALEX

Alex-ID: agm006015489 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sn3SbPb6
Alex-ID
agm006015489
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
626.73
ų
Cell a
7.3029
Å
Cell b
9.2919
Å
Cell c
9.2361
Å
α angle
90.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3SbPb6
Sn
6.00 · 30.0%
Sb
2.00 · 10.0%
Pb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-75.2842
eV
Raw total energy
-75.2842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

Sn2Sb2Pb Sn Pb

Computed at

2023-09-22 07:46:30

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: agm006015489).

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 agm006015489
data_agm006015489
_cell_length_a     7.30294
_cell_length_b     9.29190
_cell_length_c     9.23610
_cell_angle_alpha  90.36634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       626.73189
_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 0.22009 0.47014 0.24909 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.77991 0.52986 0.75091 1.00000
  Sn4 Sn 0.27991 0.97014 0.74909 1.00000
  Sn5 Sn 0.00000 0.00000 0.50000 1.00000
  Sn6 Sn 0.72009 0.02986 0.25091 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.88544 0.33341 0.05357 1.00000
  Pb2 Pb 0.89254 0.33466 0.44757 1.00000
  Pb3 Pb 0.71109 0.16051 0.75280 1.00000
  Pb4 Pb 0.28891 0.83949 0.24720 1.00000
  Pb5 Pb 0.10746 0.66534 0.55243 1.00000
  Pb6 Pb 0.11456 0.66659 0.94643 1.00000
  Pb7 Pb 0.61456 0.83341 0.55357 1.00000
  Pb8 Pb 0.60746 0.83466 0.94757 1.00000
  Pb9 Pb 0.78891 0.66051 0.25280 1.00000
  Pb10 Pb 0.21109 0.33949 0.74720 1.00000
  Pb11 Pb 0.39254 0.16534 0.05243 1.00000
  Pb12 Pb 0.38544 0.16659 0.44643 1.00000
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