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BaPbO2

Alexandria ALEX

Alex-ID: agm005707478 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
BaPbO2
Alex-ID
agm005707478
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
211.28
ų
Cell a
4.0584
Å
Cell b
10.3411
Å
Cell c
6.5392
Å
α angle
129.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPbO2
Ba
2.00 · 25.0%
Pb
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-2.1331
eV/atom
Corrected total energy
-48.1596
eV
Raw total energy
-45.3504
eV

Electronic Structure

Indirect band gap
1.4475
eV
Direct band gap
1.5176
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2407_spg59

Decomposition

BaPb3O4 Ba3PbO4

Computed at

2023-07-13 05:42:03.708259

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: agm005707478).

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 agm005707478
data_agm005707478
_cell_length_a     4.05843
_cell_length_b     10.34107
_cell_length_c     6.53915
_cell_angle_alpha  129.65872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.27936
_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 0.25000 0.60971 0.36078 1.00000
  Ba2 Ba 0.75000 0.39029 0.63922 1.00000
  Pb1 Pb 0.25000 0.14002 0.88629 1.00000
  Pb2 Pb 0.75000 0.85998 0.11371 1.00000
  O1 O 0.75000 0.67860 0.16628 1.00000
  O2 O 0.25000 0.32100 0.30494 1.00000
  O3 O 0.75000 0.67900 0.69506 1.00000
  O4 O 0.25000 0.32140 0.83372 1.00000
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