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In3(SnPb)2

Alexandria ALEX

Alex-ID: agm010073165 · Space group: C2/m (#12)

Basic Information

Formula
In3(SnPb)2
Alex-ID
agm010073165
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.61
ų
Cell a
5.7909
Å
Cell b
5.7909
Å
Cell c
10.7479
Å
α angle
82.77
°
β angle
97.23
°
γ angle
145.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(SnPb)2
In
3.00 · 42.9%
Sn
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-23.4480
eV
Raw total energy
-23.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_229_spg12

Decomposition

In Sn Pb

Computed at

2025-06-12 09:17:31

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: agm010073165).

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 agm010073165
data_agm010073165
_cell_length_a     5.79087
_cell_length_b     5.79087
_cell_length_c     10.74794
_cell_angle_alpha  82.77009
_cell_angle_beta   97.22991
_cell_angle_gamma  145.64753
_cell_volume       201.60848
_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 0.00000 0.00000 0.50000 1.00000
  In2 In 0.57154 0.42846 0.79458 1.00000
  In3 In 0.42846 0.57154 0.20542 1.00000
  Sn1 Sn 0.14575 0.85425 0.07069 1.00000
  Sn2 Sn 0.85425 0.14575 0.92931 1.00000
  Pb1 Pb 0.28566 0.71434 0.64673 1.00000
  Pb2 Pb 0.71434 0.28566 0.35327 1.00000
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