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Pa2Bi4Pb

Alexandria ALEX

Alex-ID: agm005993775 · Space group: Cmmm (#65)

Basic Information

Formula
Pa2Bi4Pb
Alex-ID
agm005993775
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.08
ų
Cell a
4.8866
Å
Cell b
6.7073
Å
Cell c
6.7073
Å
α angle
101.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Bi4Pb
Pa
2.00 · 28.6%
Bi
4.00 · 57.1%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-38.9388
eV
Raw total energy
-38.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
6.8084
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

PaBi2 Pb

Computed at

2023-10-14 09:58:39

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: agm005993775).

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 agm005993775
data_agm005993775
_cell_length_a     4.88664
_cell_length_b     6.70728
_cell_length_c     6.70728
_cell_angle_alpha  101.93798
_cell_angle_beta   90.00118
_cell_angle_gamma  89.99882
_cell_volume       215.08374
_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 0.00000 0.71722 0.28278 1.00000
  Pa2 Pa 1.00000 0.28278 0.71722 1.00000
  Bi1 Bi 1.00000 0.79649 0.79649 1.00000
  Bi2 Bi 0.00000 0.20351 0.20351 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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