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In4Sn3Pb4

Alexandria ALEX

Alex-ID: agm005706423 · Space group: P-1 (#2)

Basic Information

Formula
In4Sn3Pb4
Alex-ID
agm005706423
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
318.95
ų
Cell a
3.4868
Å
Cell b
6.2131
Å
Cell c
19.2725
Å
α angle
118.29
°
β angle
61.52
°
γ angle
110.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Sn3Pb4
In
4.00 · 36.4%
Sn
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-37.4765
eV
Raw total energy
-37.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
5.0739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_208_spg2

Decomposition

In Sn Pb

Computed at

2023-07-02 03:07:23.942105

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: agm005706423).

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 agm005706423
data_agm005706423
_cell_length_a     3.48679
_cell_length_b     6.21310
_cell_length_c     19.27250
_cell_angle_alpha  118.28524
_cell_angle_beta   61.52153
_cell_angle_gamma  110.52835
_cell_volume       318.95245
_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 0.11531 0.10287 0.18014 1.00000
  In2 In 0.27158 0.26668 0.54462 1.00000
  In3 In 0.72838 0.73336 0.45538 1.00000
  In4 In 0.88468 0.89715 0.81986 1.00000
  Sn1 Sn 0.60201 0.64096 0.27902 1.00000
  Sn2 Sn 0.39795 0.35908 0.72098 1.00000
  Sn3 Sn 0.00001 0.00000 1.00000 1.00000
  Pb1 Pb 0.53862 0.55222 0.09538 1.00000
  Pb2 Pb 0.46136 0.44780 0.90462 1.00000
  Pb3 Pb 0.80047 0.81742 0.63896 1.00000
  Pb4 Pb 0.19949 0.18262 0.36104 1.00000
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