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In4Pb

Alexandria ALEX

Alex-ID: agm003193602 · Space group: I4/m (#87)

Basic Information

Formula
In4Pb
Alex-ID
agm003193602
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
140.93
ų
Cell a
6.0434
Å
Cell b
6.0434
Å
Cell c
6.0434
Å
α angle
97.86
°
β angle
97.86
°
γ angle
136.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Pb
In
4.00 · 80.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-14.5184
eV
Raw total energy
-14.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
2.4152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Pb In

Computed at

2021-12-02 21:06:29.764612

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: agm003193602).

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 agm003193602
data_agm003193602
_cell_length_a     6.04339
_cell_length_b     6.04339
_cell_length_c     6.04339
_cell_angle_alpha  97.86090
_cell_angle_beta   97.86090
_cell_angle_gamma  136.59066
_cell_volume       140.92649
_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 0.80579 0.39646 0.20225 1.00000
  In2 In 0.39646 0.19421 0.59066 1.00000
  In3 In 0.19421 0.60354 0.79775 1.00000
  In4 In 0.60354 0.80579 0.40934 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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