KAsPbO4
Alexandria ALEXAlex-ID: agm018792005 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_544_spg12
K4As2O7 KAs3(PbO3)4 PbO
2024-12-23 02:58:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018792005).
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 agm018792005
data_agm018792005
_cell_length_a 6.77195
_cell_length_b 5.94105
_cell_length_c 7.78497
_cell_angle_alpha 90.00000
_cell_angle_beta 89.94851
_cell_angle_gamma 90.00000
_cell_volume 313.20880
_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 0.90147 0.75000 0.63589 1.00000
K2 K 0.09853 0.25000 0.36411 1.00000
As1 As 0.18853 0.75000 0.14254 1.00000
As2 As 0.81147 0.25000 0.85746 1.00000
Pb1 Pb 0.70823 0.75000 0.07466 1.00000
Pb2 Pb 0.29177 0.25000 0.92534 1.00000
O1 O 0.65645 0.01614 0.85178 1.00000
O2 O 0.34355 0.51614 0.14822 1.00000
O3 O 0.34355 0.98386 0.14822 1.00000
O4 O 0.65645 0.48386 0.85178 1.00000
O5 O 0.03339 0.75000 0.31675 1.00000
O6 O 0.96661 0.25000 0.68325 1.00000
O7 O 0.05293 0.75000 0.95514 1.00000
O8 O 0.94707 0.25000 0.04486 1.00000
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