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HEAS Data Platform · Materials Science Database

Bi4Pb12O

Alexandria ALEX

Alex-ID: agm099406366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Bi4Pb12O
Alex-ID
agm099406366
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
520.22
ų
Cell a
9.9385
Å
Cell b
9.9385
Å
Cell c
5.2668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4Pb12O
Bi
4.00 · 23.5%
Pb
12.00 · 70.6%
O
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-66.9675
eV
Raw total energy
-66.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.6548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

PbO Bi Pb

Computed at

2025-04-21 04:24:12

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: agm099406366).

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 agm099406366
data_agm099406366
_cell_length_a     9.93845
_cell_length_b     9.93845
_cell_length_c     5.26683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.21964
_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
  Bi1 Bi 0.75210 0.75210 0.00000 1.00000
  Bi2 Bi 0.24790 0.75210 0.00000 1.00000
  Bi3 Bi 0.75210 0.24790 0.00000 1.00000
  Bi4 Bi 0.24790 0.24790 0.00000 1.00000
  Pb1 Pb 0.00000 0.74235 0.50000 1.00000
  Pb2 Pb 0.50000 0.74346 0.50000 1.00000
  Pb3 Pb 0.00000 0.25765 0.50000 1.00000
  Pb4 Pb 0.50000 0.25654 0.50000 1.00000
  Pb5 Pb 0.74235 0.00000 0.50000 1.00000
  Pb6 Pb 0.25765 0.00000 0.50000 1.00000
  Pb7 Pb 0.74346 0.50000 0.50000 1.00000
  Pb8 Pb 0.25654 0.50000 0.50000 1.00000
  Pb9 Pb 0.00000 0.00000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.00000 1.00000
  Pb11 Pb 0.00000 0.50000 0.00000 1.00000
  Pb12 Pb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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