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In8(SnPb)3

Alexandria ALEX

Alex-ID: agm005696018 · Space group: Immm (#71)

Basic Information

Formula
In8(SnPb)3
Alex-ID
agm005696018
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
405.87
ų
Cell a
4.8097
Å
Cell b
9.4976
Å
Cell c
9.4976
Å
α angle
87.86
°
β angle
75.33
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8(SnPb)3
In
8.00 · 57.1%
Sn
3.00 · 21.4%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
0.0717
eV/atom
Corrected total energy
-44.2874
eV
Raw total energy
-44.2874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
8.2370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_30_spg71

Decomposition

In Sn Pb

Computed at

2023-06-29 10:49:57.647072

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: agm005696018).

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 agm005696018
data_agm005696018
_cell_length_a     4.80967
_cell_length_b     9.49763
_cell_length_c     9.49761
_cell_angle_alpha  87.85750
_cell_angle_beta   75.33267
_cell_angle_gamma  75.33268
_cell_volume       405.87352
_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 0.65219 0.07072 0.62490 1.00000
  In2 In 0.34781 0.92928 0.37510 1.00000
  In3 In 0.65219 0.62490 0.07072 1.00000
  In4 In 0.34781 0.37510 0.92928 1.00000
  In5 In 0.86723 0.75042 0.51512 1.00000
  In6 In 0.13277 0.24958 0.48488 1.00000
  In7 In 0.86723 0.51512 0.75042 1.00000
  In8 In 0.13277 0.48488 0.24958 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.83360 0.16640 1.00000
  Sn3 Sn 1.00000 0.16640 0.83360 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.79858 0.20142 0.20142 1.00000
  Pb3 Pb 0.20142 0.79858 0.79858 1.00000
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