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CaPbClO2

Alexandria ALEX

Alex-ID: agm005014444 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaPbClO2
Alex-ID
agm005014444
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
216.24
ų
Cell a
4.2098
Å
Cell b
6.5104
Å
Cell c
8.0219
Å
α angle
79.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPbClO2
Ca
2.00 · 20.0%
Pb
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-2.1384
eV/atom
Corrected total energy
-55.1454
eV
Raw total energy
-52.3362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1181
eV
DOS at Fermi level
2.6414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

Ca2PbO4 Pb2Cl2O CaCl2 CaPbO3

Computed at

2022-08-04 13:18:57.167064

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: agm005014444).

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 agm005014444
data_agm005014444
_cell_length_a     4.20979
_cell_length_b     6.51039
_cell_length_c     8.02189
_cell_angle_alpha  79.58829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.23873
_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
  Ca1 Ca 0.75000 0.17668 0.59159 1.00000
  Ca2 Ca 0.25000 0.82332 0.40841 1.00000
  Pb1 Pb 0.25000 0.84878 0.88172 1.00000
  Pb2 Pb 0.75000 0.15122 0.11828 1.00000
  Cl1 Cl 0.75000 0.52174 0.29793 1.00000
  Cl2 Cl 0.25000 0.47826 0.70207 1.00000
  O1 O 0.75000 0.98818 0.88947 1.00000
  O2 O 0.25000 0.01182 0.11053 1.00000
  O3 O 0.25000 0.01305 0.62432 1.00000
  O4 O 0.75000 0.98695 0.37568 1.00000
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