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InPb5

Alexandria ALEX

Alex-ID: agm003197546 · Space group: C2/m (#12)

Basic Information

Formula
InPb5
Alex-ID
agm003197546
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.61
ų
Cell a
8.1876
Å
Cell b
8.1876
Å
Cell c
6.7737
Å
α angle
78.88
°
β angle
78.88
°
γ angle
24.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPb5
In
1.00 · 16.7%
Pb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-21.2116
eV
Raw total energy
-21.2116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_183_spg12

Decomposition

Pb In

Computed at

2021-12-03 02:18:17.519204

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: agm003197546).

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 agm003197546
data_agm003197546
_cell_length_a     8.18757
_cell_length_b     8.18757
_cell_length_c     6.77371
_cell_angle_alpha  78.87656
_cell_angle_beta   78.87656
_cell_angle_gamma  24.64269
_cell_volume       185.60580
_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 0.97220 0.97220 0.05567 1.00000
  Pb1 Pb 0.30682 0.30682 0.38314 1.00000
  Pb2 Pb 0.63762 0.63762 0.72791 1.00000
  Pb3 Pb 0.63782 0.63782 0.22397 1.00000
  Pb4 Pb 0.97222 0.97222 0.55560 1.00000
  Pb5 Pb 0.30665 0.30665 0.88704 1.00000
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