Navigation

HEAS Data Platform · Materials Science Database

InPb

Alexandria ALEX

Alex-ID: agm005492436 · Space group: Pnma (#62)

Basic Information

Formula
InPb
Alex-ID
agm005492436
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
238.22
ų
Cell a
5.3206
Å
Cell b
6.3217
Å
Cell c
7.0825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPb
In
4.00 · 50.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-25.4599
eV
Raw total energy
-25.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
3.8288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Pb In

Computed at

2023-03-18 23:42:05.699857

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: agm005492436).

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 agm005492436
data_agm005492436
_cell_length_a     5.32055
_cell_length_b     6.32167
_cell_length_c     7.08254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.21960
_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 0.25000 0.91293 0.88171 1.00000
  In2 In 0.75000 0.58707 0.38171 1.00000
  In3 In 0.25000 0.41293 0.61829 1.00000
  In4 In 0.75000 0.08707 0.11829 1.00000
  Pb1 Pb 0.25000 0.91502 0.36509 1.00000
  Pb2 Pb 0.75000 0.58498 0.86509 1.00000
  Pb3 Pb 0.25000 0.41502 0.13491 1.00000
  Pb4 Pb 0.75000 0.08498 0.63491 1.00000
Get direct link