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In4Pb3

Alexandria ALEX

Alex-ID: agm007907237 · Space group: C2/m (#12)

Basic Information

Formula
In4Pb3
Alex-ID
agm007907237
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.22
ų
Cell a
6.0195
Å
Cell b
6.0195
Å
Cell c
7.4344
Å
α angle
84.62
°
β angle
95.38
°
γ angle
130.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Pb3
In
4.00 · 57.1%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-22.0226
eV
Raw total energy
-22.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
2.0681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_44_spg12

Decomposition

Pb In

Computed at

2025-04-18 02:37:20

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: agm007907237).

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 agm007907237
data_agm007907237
_cell_length_a     6.01951
_cell_length_b     6.01951
_cell_length_c     7.43442
_cell_angle_alpha  84.62146
_cell_angle_beta   95.37854
_cell_angle_gamma  130.34195
_cell_volume       204.22417
_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 0.06847 0.93153 0.21642 1.00000
  In2 In 0.93153 0.06847 0.78358 1.00000
  In3 In 0.21286 0.78714 0.63451 1.00000
  In4 In 0.78714 0.21286 0.36549 1.00000
  Pb1 Pb 0.35288 0.64712 0.06962 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.64712 0.35288 0.93038 1.00000
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