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In3Sn2Pb7

Alexandria ALEX

Alex-ID: agm005604428 · Space group: Cmmm (#65)

Basic Information

Formula
In3Sn2Pb7
Alex-ID
agm005604428
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.12
ų
Cell a
5.5971
Å
Cell b
3.5494
Å
Cell c
19.8175
Å
α angle
95.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Sn2Pb7
In
3.00 · 25.0%
Sn
2.00 · 16.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-40.9926
eV
Raw total energy
-40.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_157_spg65

Decomposition

In Sn Pb

Computed at

2023-06-13 08:51:22.789732

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: agm005604428).

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 agm005604428
data_agm005604428
_cell_length_a     5.59712
_cell_length_b     3.54941
_cell_length_c     19.81752
_cell_angle_alpha  95.13786
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.12178
_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 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.67072 0.34144 1.00000
  In3 In 0.50000 0.32928 0.65856 1.00000
  Sn1 Sn 1.00000 0.85543 0.71085 1.00000
  Sn2 Sn 0.00000 0.14457 0.28915 1.00000
  Pb1 Pb 1.00000 0.42783 0.85566 1.00000
  Pb2 Pb 0.00000 0.71337 0.42674 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.00000 0.57217 0.14434 1.00000
  Pb5 Pb 0.50000 0.09451 0.18902 1.00000
  Pb6 Pb 0.50000 0.90549 0.81098 1.00000
  Pb7 Pb 1.00000 0.28663 0.57326 1.00000
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