Navigation

HEAS Data Platform · Materials Science Database

In2Pb5

Alexandria ALEX

Alex-ID: agm009010922 · Space group: C2/m (#12)

Basic Information

Formula
In2Pb5
Alex-ID
agm009010922
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.00
ų
Cell a
5.9699
Å
Cell b
5.9699
Å
Cell c
8.1163
Å
α angle
80.41
°
β angle
80.41
°
γ angle
48.50
°

Composition

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

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-23.9823
eV
Raw total energy
-23.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
2.9359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

Pb In

Computed at

2024-05-04 05:53:51.222374

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: agm009010922).

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 agm009010922
data_agm009010922
_cell_length_a     5.96994
_cell_length_b     5.96994
_cell_length_c     8.11625
_cell_angle_alpha  80.41006
_cell_angle_beta   80.41006
_cell_angle_gamma  48.50045
_cell_volume       213.00061
_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 0.92980 0.92980 0.71412 1.00000
  In2 In 0.07020 0.07020 0.28588 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.64024 0.64024 0.56957 1.00000
  Pb3 Pb 0.35976 0.35976 0.43043 1.00000
  Pb4 Pb 0.78396 0.78396 0.14526 1.00000
  Pb5 Pb 0.21604 0.21604 0.85474 1.00000
Get direct link