KAsHPbO4F
Alexandria ALEXAlex-ID: agm006351007 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDEF4_1_spg62
KPbF3 As3Pb5O12F K2As2PbO7 KAs(HO2)2 H2O
2024-12-19 03:52:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006351007).
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 agm006351007
data_agm006351007
_cell_length_a 5.16620
_cell_length_b 5.59205
_cell_length_c 21.25451
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 614.03469
_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 0.72313 0.25000 0.00781 1.00000
K2 K 0.77687 0.75000 0.50781 1.00000
K3 K 0.22313 0.25000 0.49219 1.00000
K4 K 0.27687 0.75000 0.99219 1.00000
As1 As 0.74898 0.75000 0.86144 1.00000
As2 As 0.75102 0.25000 0.36144 1.00000
As3 As 0.24898 0.75000 0.63856 1.00000
As4 As 0.25102 0.25000 0.13856 1.00000
H1 H 0.47065 0.25000 0.23783 1.00000
H2 H 0.02935 0.75000 0.73783 1.00000
H3 H 0.97065 0.25000 0.26217 1.00000
H4 H 0.52935 0.75000 0.76217 1.00000
Pb1 Pb 0.73268 0.75000 0.13755 1.00000
Pb2 Pb 0.76732 0.25000 0.63755 1.00000
Pb3 Pb 0.23268 0.75000 0.36245 1.00000
Pb4 Pb 0.26732 0.25000 0.86245 1.00000
O1 O 0.57468 0.75000 0.63002 1.00000
O2 O 0.61046 0.49749 0.89162 1.00000
O3 O 0.61046 0.00251 0.89162 1.00000
O4 O 0.71240 0.75000 0.77677 1.00000
O5 O 0.78760 0.25000 0.27677 1.00000
O6 O 0.88954 0.99749 0.39162 1.00000
O7 O 0.88954 0.50251 0.39162 1.00000
O8 O 0.92532 0.25000 0.13002 1.00000
O9 O 0.07468 0.75000 0.86998 1.00000
O10 O 0.11046 0.49749 0.60838 1.00000
O11 O 0.11046 0.00251 0.60838 1.00000
O12 O 0.21240 0.75000 0.72323 1.00000
O13 O 0.28760 0.25000 0.22323 1.00000
O14 O 0.38954 0.99749 0.10838 1.00000
O15 O 0.38954 0.50251 0.10838 1.00000
O16 O 0.42532 0.25000 0.36998 1.00000
F1 F 0.70548 0.25000 0.53445 1.00000
F2 F 0.79452 0.75000 0.03445 1.00000
F3 F 0.20548 0.25000 0.96555 1.00000
F4 F 0.29452 0.75000 0.46555 1.00000
