KH4PbI3O2
Alexandria ALEXAlex-ID: agm003280418 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_14_spg33
K2PbI4 H2O PbI2
2022-05-14 14:38:48.997264
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003280418).
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 agm003280418
data_agm003280418
_cell_length_a 4.61432
_cell_length_b 10.60247
_cell_length_c 22.58199
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1104.78163
_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
K1 K 0.25330 0.34307 0.80099 1.00000
K2 K 0.25330 0.84307 0.69901 1.00000
K3 K 0.75330 0.65693 0.19901 1.00000
K4 K 0.75330 0.15693 0.30099 1.00000
H1 H 0.75354 0.42731 0.90663 1.00000
H2 H 0.75354 0.92731 0.59337 1.00000
H3 H 0.25354 0.57269 0.09337 1.00000
H4 H 0.25354 0.07269 0.40663 1.00000
H5 H 0.75614 0.52104 0.85330 1.00000
H6 H 0.75614 0.02104 0.64670 1.00000
H7 H 0.25614 0.47896 0.14670 1.00000
H8 H 0.25614 0.97896 0.35330 1.00000
H9 H 0.75397 0.36064 0.00799 1.00000
H10 H 0.75397 0.86064 0.49201 1.00000
H11 H 0.25397 0.63936 0.99201 1.00000
H12 H 0.25397 0.13936 0.50799 1.00000
H13 H 0.56583 0.48274 0.99708 1.00000
H14 H 0.06583 0.51726 0.00292 1.00000
H15 H 0.06583 0.01726 0.49708 1.00000
H16 H 0.56583 0.98274 0.50292 1.00000
Pb1 Pb 0.74723 0.95448 0.90620 1.00000
Pb2 Pb 0.74723 0.45448 0.59380 1.00000
Pb3 Pb 0.24723 0.04552 0.09380 1.00000
Pb4 Pb 0.24723 0.54552 0.40620 1.00000
I1 I 0.74561 0.84511 0.04964 1.00000
I2 I 0.74561 0.34511 0.45036 1.00000
I3 I 0.24561 0.15489 0.95036 1.00000
I4 I 0.24561 0.65489 0.54964 1.00000
I5 I 0.24608 0.75008 0.87362 1.00000
I6 I 0.24608 0.25008 0.62638 1.00000
I7 I 0.74608 0.24992 0.12638 1.00000
I8 I 0.74608 0.74992 0.37362 1.00000
I9 I 0.75050 0.07485 0.78080 1.00000
I10 I 0.75050 0.57485 0.71920 1.00000
I11 I 0.25050 0.92515 0.21920 1.00000
I12 I 0.25050 0.42515 0.28081 1.00000
O1 O 0.75390 0.43105 0.86263 1.00000
O2 O 0.75390 0.93105 0.63737 1.00000
O3 O 0.25390 0.56895 0.13737 1.00000
O4 O 0.25390 0.06895 0.36263 1.00000
O5 O 0.75260 0.44020 0.98588 1.00000
O6 O 0.75260 0.94020 0.51412 1.00000
O7 O 0.25260 0.55980 0.01412 1.00000
O8 O 0.25260 0.05980 0.48588 1.00000
