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In2BiPb2

Alexandria ALEX

Alex-ID: agm002926316 · Space group: I4/mmm (#139)

Basic Information

Formula
In2BiPb2
Alex-ID
agm002926316
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.11
ų
Cell a
4.2439
Å
Cell b
4.2439
Å
Cell c
9.2773
Å
α angle
76.78
°
β angle
76.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2BiPb2
Pb
2.00 · 40.0%
Bi
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
0.1189
eV/atom
Corrected total energy
-16.2422
eV
Raw total energy
-16.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

In Bi Pb

Computed at

2023-03-26 00:19:19.528676

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: agm002926316).

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 agm002926316
data_agm002926316
_cell_length_a     4.24385
_cell_length_b     4.24385
_cell_length_c     9.27734
_cell_angle_alpha  76.77819
_cell_angle_beta   76.77819
_cell_angle_gamma  90.00000
_cell_volume       158.10507
_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
  Pb1 Pb 0.40254 0.40254 0.19492 1.00000
  Pb2 Pb 0.59746 0.59746 0.80508 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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