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InPb

Alexandria ALEX

Alex-ID: agm035550478 · Space group: Cmmm (#65)

Basic Information

Formula
InPb
Alex-ID
agm035550478
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.39
ų
Cell a
6.0914
Å
Cell b
6.0914
Å
Cell c
5.6372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPb
In
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
0.0511
eV/atom
Corrected total energy
-19.1275
eV
Raw total energy
-19.1275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_102_spg38

Decomposition

Pb In

Computed at

2025-04-13 16:14:48

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: agm035550478).

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 agm035550478
data_agm035550478
_cell_length_a     6.09135
_cell_length_b     6.09135
_cell_length_c     5.63716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.47484
_cell_volume       178.38991
_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 0.66005 0.33995 0.50000 1.00000
  In2 In 0.33995 0.66005 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.82593 0.17407 0.00000 1.00000
  Pb2 Pb 0.17407 0.82593 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
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