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Be2Bi(PbO3)2

Alexandria ALEX

Alex-ID: agm004579780 · Space group: P-3 (#147)

Basic Information

Formula
Be2Bi(PbO3)2
Alex-ID
agm004579780
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
191.89
ų
Cell a
5.2774
Å
Cell b
5.2774
Å
Cell c
7.9558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Bi(PbO3)2
Be
2.00 · 18.2%
Bi
1.00 · 9.1%
Pb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-1.9602
eV/atom
Corrected total energy
-70.0609
eV
Raw total energy
-65.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_298_spg147

Decomposition

Pb3O4 Bi2O3 BeO PbO

Computed at

2022-06-23 07:02:33.580262

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: agm004579780).

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 agm004579780
data_agm004579780
_cell_length_a     5.27740
_cell_length_b     5.27740
_cell_length_c     7.95578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.89048
_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
  Be1 Be 0.33333 0.66667 0.83641 1.00000
  Be2 Be 0.66667 0.33333 0.16359 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33333 0.66667 0.31849 1.00000
  Pb2 Pb 0.66667 0.33333 0.68151 1.00000
  O1 O 0.32439 0.36828 0.82918 1.00000
  O2 O 0.04389 0.67561 0.82918 1.00000
  O3 O 0.63172 0.95611 0.82918 1.00000
  O4 O 0.67561 0.63172 0.17082 1.00000
  O5 O 0.95611 0.32439 0.17082 1.00000
  O6 O 0.36828 0.04389 0.17082 1.00000
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