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InBi2Pb5

Alexandria ALEX

Alex-ID: agm003472068 · Space group: Cmcm (#63)

Basic Information

Formula
InBi2Pb5
Alex-ID
agm003472068
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
513.39
ų
Cell a
5.8766
Å
Cell b
6.9889
Å
Cell c
13.7768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBi2Pb5
In
2.00 · 12.5%
Bi
4.00 · 25.0%
Pb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-57.1786
eV
Raw total energy
-57.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_418_spg63

Decomposition

In Bi Pb

Computed at

2022-02-20 23:58:22.819379

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: agm003472068).

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 agm003472068
data_agm003472068
_cell_length_a     5.87659
_cell_length_b     6.98886
_cell_length_c     13.77679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.86146
_cell_volume       513.38560
_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 0.67607 0.35214 0.75000 1.00000
  In2 In 0.32393 0.64786 0.25000 1.00000
  Bi1 Bi 0.83810 0.67620 0.37320 1.00000
  Bi2 Bi 0.83810 0.67620 0.12680 1.00000
  Bi3 Bi 0.16190 0.32380 0.62680 1.00000
  Bi4 Bi 0.16190 0.32380 0.87320 1.00000
  Pb1 Pb 0.90162 0.80325 0.87633 1.00000
  Pb2 Pb 0.90162 0.80325 0.62367 1.00000
  Pb3 Pb 0.36994 0.73988 0.48813 1.00000
  Pb4 Pb 0.36994 0.73988 0.01187 1.00000
  Pb5 Pb 0.58138 0.16277 0.25000 1.00000
  Pb6 Pb 0.41862 0.83723 0.75000 1.00000
  Pb7 Pb 0.63006 0.26012 0.51187 1.00000
  Pb8 Pb 0.63006 0.26012 0.98813 1.00000
  Pb9 Pb 0.09838 0.19675 0.12367 1.00000
  Pb10 Pb 0.09838 0.19675 0.37633 1.00000
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