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PaBiPb

Alexandria ALEX

Alex-ID: agm015765481 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaBiPb
Alex-ID
agm015765481
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
177.89
ų
Cell a
4.4435
Å
Cell b
4.4435
Å
Cell c
9.0092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBiPb
Pa
2.00 · 33.3%
Bi
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-34.7460
eV
Raw total energy
-34.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.8508
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_598_spg129

Decomposition

Pa4Bi5 Pa7Bi Pb

Computed at

2025-04-15 02:13:22

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: agm015765481).

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 agm015765481
data_agm015765481
_cell_length_a     4.44355
_cell_length_b     4.44355
_cell_length_c     9.00921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.88791
_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 0.00000 0.71593 1.00000
  Pa2 Pa 0.00000 0.50000 0.28407 1.00000
  Bi1 Bi 0.50000 0.00000 0.35575 1.00000
  Bi2 Bi 0.00000 0.50000 0.64425 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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