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BaPb3O5

Alexandria ALEX

Alex-ID: agm072389529 · Space group: P1 (#1)

Basic Information

Formula
BaPb3O5
Alex-ID
agm072389529
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.36
ų
Cell a
6.0355
Å
Cell b
6.2760
Å
Cell c
6.6501
Å
α angle
106.53
°
β angle
117.58
°
γ angle
88.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPb3O5
Ba
1.00 · 11.1%
Pb
3.00 · 33.3%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-1.7164
eV/atom
Corrected total energy
-53.2861
eV
Raw total energy
-49.7746
eV

Electronic Structure

Indirect band gap
1.6619
eV
Direct band gap
1.7943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1292_spg1

Decomposition

BaPbO3 PbO

Computed at

2024-09-24 17:17:31.543124

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: agm072389529).

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 agm072389529
data_agm072389529
_cell_length_a     6.03552
_cell_length_b     6.27596
_cell_length_c     6.65010
_cell_angle_alpha  106.52873
_cell_angle_beta   117.57630
_cell_angle_gamma  88.56914
_cell_volume       212.35850
_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 0.21615 0.18247 0.83872 1.00000
  Pb1 Pb 0.57093 0.55131 0.60582 1.00000
  Pb2 Pb 0.92489 0.56540 0.31950 1.00000
  Pb3 Pb 0.52518 0.00231 0.43586 1.00000
  O1 O 0.85343 0.79857 0.62531 1.00000
  O2 O 0.55988 0.38993 0.26844 1.00000
  O3 O 0.21690 0.36290 0.52054 1.00000
  O4 O 0.37289 0.84211 0.61892 1.00000
  O5 O 0.75975 0.30505 0.76693 1.00000
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