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In2SnPb6

Alexandria ALEX

Alex-ID: agm005673541 · Space group: C2/c (#15)

Basic Information

Formula
In2SnPb6
Alex-ID
agm005673541
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
551.19
ų
Cell a
6.3692
Å
Cell b
9.3902
Å
Cell c
9.3902
Å
α angle
98.77
°
β angle
94.39
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SnPb6
In
4.00 · 22.2%
Sn
2.00 · 11.1%
Pb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0597
eV/atom
Corrected total energy
-62.5104
eV
Raw total energy
-62.5104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
8.8292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

In Sn Pb

Computed at

2023-07-08 05:28:56.481920

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: agm005673541).

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 agm005673541
data_agm005673541
_cell_length_a     6.36915
_cell_length_b     9.39019
_cell_length_c     9.39019
_cell_angle_alpha  98.77049
_cell_angle_beta   94.38713
_cell_angle_gamma  94.38713
_cell_volume       551.19198
_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
  In1 In 0.11220 0.39543 0.36523 1.00000
  In2 In 0.38780 0.63477 0.60457 1.00000
  In3 In 0.88780 0.60457 0.63477 1.00000
  In4 In 0.61220 0.36523 0.39543 1.00000
  Sn1 Sn 0.25000 0.91054 0.08946 1.00000
  Sn2 Sn 0.75000 0.08946 0.91054 1.00000
  Pb1 Pb 0.50782 0.32749 0.73751 1.00000
  Pb2 Pb 0.99218 0.26249 0.67251 1.00000
  Pb3 Pb 0.49218 0.67251 0.26249 1.00000
  Pb4 Pb 0.00782 0.73751 0.32749 1.00000
  Pb5 Pb 0.70992 0.92038 0.57793 1.00000
  Pb6 Pb 0.79008 0.42207 0.07962 1.00000
  Pb7 Pb 0.29008 0.07962 0.42207 1.00000
  Pb8 Pb 0.20992 0.57793 0.92038 1.00000
  Pb9 Pb 0.26149 0.24724 0.04337 1.00000
  Pb10 Pb 0.23851 0.95663 0.75276 1.00000
  Pb11 Pb 0.73851 0.75276 0.95663 1.00000
  Pb12 Pb 0.76149 0.04337 0.24724 1.00000
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