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In13Pb2

Alexandria ALEX

Alex-ID: agm003286366 · Space group: R-3m (#166)

Basic Information

Formula
In13Pb2
Alex-ID
agm003286366
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.73
ų
Cell a
8.5199
Å
Cell b
8.5199
Å
Cell c
9.4432
Å
α angle
63.19
°
β angle
63.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In13Pb2
In
13.00 · 86.7%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
0.1733
eV/atom
Corrected total energy
-40.8223
eV
Raw total energy
-40.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

Pb In

Computed at

2022-01-14 12:55:16.991806

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: agm003286366).

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 agm003286366
data_agm003286366
_cell_length_a     8.51987
_cell_length_b     8.51987
_cell_length_c     9.44321
_cell_angle_alpha  63.18503
_cell_angle_beta   63.18503
_cell_angle_gamma  59.99999
_cell_volume       506.73452
_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 0.50000 1.00000
  In2 In 0.48536 0.85725 0.17202 1.00000
  In3 In 0.48536 0.48536 0.17202 1.00000
  In4 In 0.85725 0.48536 0.17202 1.00000
  In5 In 0.14275 0.51464 0.82798 1.00000
  In6 In 0.51464 0.14275 0.82798 1.00000
  In7 In 0.51464 0.51464 0.82798 1.00000
  In8 In 0.25865 0.88474 0.59796 1.00000
  In9 In 0.25865 0.25865 0.59796 1.00000
  In10 In 0.88474 0.25865 0.59796 1.00000
  In11 In 0.11526 0.74135 0.40204 1.00000
  In12 In 0.74135 0.11526 0.40204 1.00000
  In13 In 0.74135 0.74135 0.40204 1.00000
  Pb1 Pb 0.26086 0.26086 0.21742 1.00000
  Pb2 Pb 0.73914 0.73914 0.78258 1.00000
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