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In2SiPb2

Alexandria ALEX

Alex-ID: agm003019663 · Space group: P4/mbm (#127)

Basic Information

Formula
In2SiPb2
Alex-ID
agm003019663
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
296.54
ų
Cell a
7.6023
Å
Cell b
7.6023
Å
Cell c
5.1308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SiPb2
Pb
4.00 · 40.0%
Si
2.00 · 20.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3546
eV/atom
Formation energy
0.3546
eV/atom
Corrected total energy
-33.2116
eV
Raw total energy
-33.2116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
3.9590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

In Si Pb

Computed at

2017-08-16 19:45:21

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: agm003019663).

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 agm003019663
data_agm003019663
_cell_length_a     7.60233
_cell_length_b     7.60233
_cell_length_c     5.13083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.53856
_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 0.34949 0.84949 0.00000 1.00000
  Pb2 Pb 0.84949 0.65051 0.00000 1.00000
  Pb3 Pb 0.65051 0.15051 0.00000 1.00000
  Pb4 Pb 0.15051 0.34949 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  In1 In 0.16267 0.66267 0.50000 1.00000
  In2 In 0.66267 0.83733 0.50000 1.00000
  In3 In 0.83733 0.33733 0.50000 1.00000
  In4 In 0.33733 0.16267 0.50000 1.00000
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