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Pa2In5Pb

Alexandria ALEX

Alex-ID: agm047159840 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pa2In5Pb
Alex-ID
agm047159840
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
407.01
ų
Cell a
4.6377
Å
Cell b
6.6284
Å
Cell c
13.2403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2In5Pb
Pa
4.00 · 25.0%
In
10.00 · 62.5%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-74.5635
eV
Raw total energy
-74.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
20.8039
Total magnetisation
1.0791
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

PaInPb2 PaIn3

Computed at

2024-10-09 05:30:25.313816

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: agm047159840).

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 agm047159840
data_agm047159840
_cell_length_a     4.63766
_cell_length_b     6.62842
_cell_length_c     13.24026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.01003
_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
  Pa1 Pa 0.50000 0.74245 0.12315 1.00000
  Pa2 Pa 0.50000 0.25755 0.87685 1.00000
  Pa3 Pa 0.50000 0.75755 0.62315 1.00000
  Pa4 Pa 0.50000 0.24245 0.37685 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.99230 0.24723 1.00000
  In4 In 0.00000 0.00770 0.75277 1.00000
  In5 In 0.00000 0.50770 0.74723 1.00000
  In6 In 0.00000 0.49230 0.25277 1.00000
  In7 In 0.50000 0.73899 0.37089 1.00000
  In8 In 0.50000 0.26101 0.62911 1.00000
  In9 In 0.50000 0.76101 0.87089 1.00000
  In10 In 0.50000 0.23899 0.12911 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
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