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BaPb5

Alexandria ALEX

Alex-ID: agm010192500 · Space group: Immm (#71)

Basic Information

Formula
BaPb5
Alex-ID
agm010192500
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.88
ų
Cell a
7.0571
Å
Cell b
7.0571
Å
Cell c
7.0571
Å
α angle
137.63
°
β angle
115.09
°
γ angle
80.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPb5
Ba
1.00 · 16.7%
Pb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-21.7105
eV
Raw total energy
-21.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.4387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_181_spg79

Decomposition

BaPb3 Pb

Computed at

2025-04-16 19:37:10

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: agm010192500).

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 agm010192500
data_agm010192500
_cell_length_a     7.05713
_cell_length_b     7.05713
_cell_length_c     7.05713
_cell_angle_alpha  137.63204
_cell_angle_beta   115.09465
_cell_angle_gamma  80.62200
_cell_volume       207.87761
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.37255 0.16101 0.21154 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  Pb3 Pb 0.62745 0.83899 0.78846 1.00000
  Pb4 Pb 0.05053 0.83899 0.21154 1.00000
  Pb5 Pb 0.94947 0.16101 0.78846 1.00000
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