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PbCO3

Alexandria ALEX

Alex-ID: agm005759690 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
PbCO3
Alex-ID
agm005759690
Elements
3
Sites
20
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
300.51
ų
Cell a
5.3853
Å
Cell b
7.2173
Å
Cell c
7.7316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbCO3
Pb
4.00 · 20.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-1.7976
eV/atom
Corrected total energy
-147.1798
eV
Raw total energy
-138.7523
eV

Electronic Structure

Indirect band gap
4.0573
eV
Direct band gap
4.1052
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_426_spg33

Decomposition

PbCO3

Computed at

2023-07-03 04:34:04.646790

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: agm005759690).

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 agm005759690
data_agm005759690
_cell_length_a     5.38529
_cell_length_b     7.21726
_cell_length_c     7.73163
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       300.50544
_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 0.10028 0.09826 0.73459 1.00000
  Pb2 Pb 0.39972 0.59826 0.73459 1.00000
  Pb3 Pb 0.60028 0.40174 0.23459 1.00000
  Pb4 Pb 0.89972 0.90174 0.23459 1.00000
  C1 C 0.42971 0.84889 0.04516 1.00000
  C2 C 0.57029 0.15111 0.54516 1.00000
  C3 C 0.07029 0.34889 0.04516 1.00000
  C4 C 0.92971 0.65111 0.54516 1.00000
  O1 O 0.76265 0.15967 0.44022 1.00000
  O2 O 0.89252 0.22704 0.02406 1.00000
  O3 O 0.23735 0.84033 0.94022 1.00000
  O4 O 0.10748 0.77296 0.52406 1.00000
  O5 O 0.39252 0.27296 0.52406 1.00000
  O6 O 0.55803 0.03070 0.66687 1.00000
  O7 O 0.60748 0.72704 0.02406 1.00000
  O8 O 0.94197 0.53070 0.66687 1.00000
  O9 O 0.73735 0.65967 0.44022 1.00000
  O10 O 0.26265 0.34033 0.94022 1.00000
  O11 O 0.05803 0.46930 0.16687 1.00000
  O12 O 0.44197 0.96930 0.16687 1.00000
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