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Pb(CO3)2

Alexandria ALEX

Alex-ID: agm005686784 · Space group: C2/c (#15)

Basic Information

Formula
Pb(CO3)2
Alex-ID
agm005686784
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
247.93
ų
Cell a
9.1356
Å
Cell b
5.5088
Å
Cell c
5.5088
Å
α angle
74.36
°
β angle
72.81
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(CO3)2
Pb
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-1.5405
eV/atom
Corrected total energy
-131.5395
eV
Raw total energy
-123.1120
eV

Electronic Structure

Indirect band gap
1.2302
eV
Direct band gap
1.2437
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1937_spg15

Decomposition

PbO2 CO2

Computed at

2023-07-06 14:49:36.323480

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: agm005686784).

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 agm005686784
data_agm005686784
_cell_length_a     9.13555
_cell_length_b     5.50880
_cell_length_c     5.50880
_cell_angle_alpha  74.35770
_cell_angle_beta   72.81281
_cell_angle_gamma  72.81282
_cell_volume       247.92851
_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
  Pb1 Pb 0.25000 0.28265 0.71735 1.00000
  Pb2 Pb 0.75000 0.71735 0.28265 1.00000
  C1 C 0.43777 0.68704 0.73886 1.00000
  C2 C 0.06223 0.26114 0.31296 1.00000
  C3 C 0.56223 0.31296 0.26114 1.00000
  C4 C 0.93777 0.73886 0.68704 1.00000
  O1 O 0.56754 0.76573 0.65609 1.00000
  O2 O 0.93246 0.34391 0.23427 1.00000
  O3 O 0.43246 0.23427 0.34391 1.00000
  O4 O 0.06754 0.65609 0.76573 1.00000
  O5 O 0.94132 0.76331 0.44467 1.00000
  O6 O 0.55868 0.55533 0.23669 1.00000
  O7 O 0.05868 0.23669 0.55533 1.00000
  O8 O 0.44132 0.44467 0.76331 1.00000
  O9 O 0.30576 0.84564 0.81405 1.00000
  O10 O 0.19424 0.18595 0.15436 1.00000
  O11 O 0.69424 0.15436 0.18595 1.00000
  O12 O 0.80576 0.81405 0.84564 1.00000
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