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In3Pb4

Alexandria ALEX

Alex-ID: agm011328347 · Space group: C2/m (#12)

Basic Information

Formula
In3Pb4
Alex-ID
agm011328347
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.03
ų
Cell a
5.9606
Å
Cell b
5.9606
Å
Cell c
10.7319
Å
α angle
80.36
°
β angle
99.64
°
γ angle
145.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Pb4
In
3.00 · 42.9%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0270
eV/atom
Corrected total energy
-22.9534
eV
Raw total energy
-22.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_19_spg8

Decomposition

Pb In

Computed at

2025-04-18 02:42:04

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: agm011328347).

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 agm011328347
data_agm011328347
_cell_length_a     5.96060
_cell_length_b     5.96060
_cell_length_c     10.73187
_cell_angle_alpha  80.36189
_cell_angle_beta   99.63811
_cell_angle_gamma  145.98037
_cell_volume       210.02811
_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 0.00000 0.00000 0.50000 1.00000
  In2 In 0.42975 0.57025 0.21756 1.00000
  In3 In 0.57025 0.42975 0.78244 1.00000
  Pb1 Pb 0.85278 0.14722 0.92654 1.00000
  Pb2 Pb 0.14722 0.85278 0.07346 1.00000
  Pb3 Pb 0.28434 0.71566 0.64157 1.00000
  Pb4 Pb 0.71566 0.28434 0.35843 1.00000
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