H4PbC3ClO2
Alexandria ALEXAlex-ID: agm091806253 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_37_spg14
Pb2Cl2O H4C H2O C
2025-05-27 18:51:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091806253).
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
@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…
# CIF generated by HEAS from Alexandria entry agm091806253
data_agm091806253
_cell_length_a 4.42593
_cell_length_b 27.48637
_cell_length_c 5.67289
_cell_angle_alpha 90.00000
_cell_angle_beta 128.89912
_cell_angle_gamma 90.00000
_cell_volume 537.09041
_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
H1 H 0.90147 0.04321 0.30844 1.00000
H2 H 0.09853 0.54321 0.19156 1.00000
H3 H 0.09853 0.95679 0.69156 1.00000
H4 H 0.90147 0.45679 0.80844 1.00000
H5 H 0.24531 0.07302 0.29786 1.00000
H6 H 0.75469 0.57302 0.20214 1.00000
H7 H 0.75469 0.92698 0.70214 1.00000
H8 H 0.24531 0.42698 0.79786 1.00000
H9 H 0.56625 0.01222 0.76951 1.00000
H10 H 0.43375 0.51222 0.73049 1.00000
H11 H 0.43375 0.98778 0.23049 1.00000
H12 H 0.56625 0.48778 0.26951 1.00000
H13 H 0.93309 0.04004 0.78143 1.00000
H14 H 0.06691 0.54004 0.71857 1.00000
H15 H 0.06691 0.95996 0.21857 1.00000
H16 H 0.93309 0.45996 0.28143 1.00000
Pb1 Pb 0.00652 0.17630 0.67561 1.00000
Pb2 Pb 0.99348 0.67630 0.82439 1.00000
Pb3 Pb 0.99348 0.82370 0.32439 1.00000
Pb4 Pb 0.00652 0.32370 0.17561 1.00000
C1 C 0.68993 0.10494 0.01994 1.00000
C2 C 0.31007 0.60494 0.48006 1.00000
C3 C 0.31007 0.89506 0.98006 1.00000
C4 C 0.68993 0.39506 0.51994 1.00000
C5 C 0.94304 0.05990 0.15445 1.00000
C6 C 0.05696 0.55990 0.34555 1.00000
C7 C 0.05696 0.94010 0.84555 1.00000
C8 C 0.94304 0.44010 0.65445 1.00000
C9 C 0.87459 0.02279 0.92438 1.00000
C10 C 0.12541 0.52279 0.57562 1.00000
C11 C 0.12541 0.97721 0.07562 1.00000
C12 C 0.87459 0.47721 0.42438 1.00000
Cl1 Cl 0.17803 0.21483 0.26471 1.00000
Cl2 Cl 0.82197 0.71483 0.23529 1.00000
Cl3 Cl 0.82197 0.78517 0.73529 1.00000
Cl4 Cl 0.17803 0.28517 0.76471 1.00000
O1 O 0.57946 0.12458 0.15962 1.00000
O2 O 0.42054 0.62458 0.34038 1.00000
O3 O 0.42054 0.87542 0.84038 1.00000
O4 O 0.57946 0.37542 0.65962 1.00000
O5 O 0.58373 0.12218 0.76831 1.00000
O6 O 0.41627 0.62218 0.73169 1.00000
O7 O 0.41627 0.87782 0.23169 1.00000
O8 O 0.58373 0.37782 0.26831 1.00000
