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In2Pb5

Alexandria ALEX

Alex-ID: agm009474753 · Space group: C2/m (#12)

Basic Information

Formula
In2Pb5
Alex-ID
agm009474753
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.02
ų
Cell a
6.0040
Å
Cell b
6.0040
Å
Cell c
8.0563
Å
α angle
81.09
°
β angle
98.91
°
γ angle
131.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Pb5
In
2.00 · 28.6%
Pb
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-23.9868
eV
Raw total energy
-23.9868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
2.3014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_4_spg12

Decomposition

Pb In

Computed at

2025-06-12 08:07:07

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: agm009474753).

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 agm009474753
data_agm009474753
_cell_length_a     6.00405
_cell_length_b     6.00405
_cell_length_c     8.05630
_cell_angle_alpha  81.08949
_cell_angle_beta   98.91051
_cell_angle_gamma  131.90269
_cell_volume       213.02068
_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 0.21427 0.78573 0.63832 1.00000
  In2 In 0.78573 0.21427 0.36168 1.00000
  Pb1 Pb 0.07608 0.92392 0.21973 1.00000
  Pb2 Pb 0.92392 0.07608 0.78027 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.35644 0.64356 0.07481 1.00000
  Pb5 Pb 0.64356 0.35644 0.92519 1.00000
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