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In6SnPb5

Alexandria ALEX

Alex-ID: agm006089014 · Space group: Immm (#71)

Basic Information

Formula
In6SnPb5
Alex-ID
agm006089014
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.14
ų
Cell a
4.8828
Å
Cell b
9.2671
Å
Cell c
9.2671
Å
α angle
111.24
°
β angle
104.53
°
γ angle
104.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6SnPb5
Pb
5.00 · 41.7%
Sn
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
0.0407
eV/atom
Corrected total energy
-38.6734
eV
Raw total energy
-38.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.2203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

In Sn Pb

Computed at

2023-08-29 01:19:19.518649

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: agm006089014).

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 agm006089014
data_agm006089014
_cell_length_a     4.88285
_cell_length_b     9.26708
_cell_length_c     9.26708
_cell_angle_alpha  111.23922
_cell_angle_beta   104.53174
_cell_angle_gamma  104.53175
_cell_volume       350.14482
_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
  Pb1 Pb 0.50000 0.16542 0.83458 1.00000
  Pb2 Pb 0.00000 0.33305 0.66695 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 1.00000 0.66695 0.33305 1.00000
  Pb5 Pb 0.50000 0.83458 0.16542 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24800 0.08354 0.41301 1.00000
  In2 In 0.75200 0.58699 0.91646 1.00000
  In3 In 0.74485 0.24462 0.24462 1.00000
  In4 In 0.25515 0.75538 0.75538 1.00000
  In5 In 0.24800 0.41301 0.08354 1.00000
  In6 In 0.75200 0.91646 0.58699 1.00000
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