K2Pa2AgO7
Alexandria ALEXAlex-ID: agm004590708 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_13_spg12
KPaO3 AgO
2022-06-26 12:47:36.261853
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004590708).
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 agm004590708
data_agm004590708
_cell_length_a 4.38792
_cell_length_b 4.38792
_cell_length_c 11.54400
_cell_angle_alpha 79.04142
_cell_angle_beta 79.04142
_cell_angle_gamma 89.99476
_cell_volume 214.08388
_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 0.80869 0.80869 0.38255 1.00000
K2 K 0.19131 0.19131 0.61745 1.00000
Pa1 Pa 0.59637 0.59637 0.80684 1.00000
Pa2 Pa 0.40363 0.40363 0.19316 1.00000
Ag1 Ag 0.00000 0.00000 0.00000 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.31239 0.31239 0.37560 1.00000
O3 O 0.68761 0.68761 0.62440 1.00000
O4 O 0.90585 0.40607 0.18872 1.00000
O5 O 0.40607 0.90585 0.18872 1.00000
O6 O 0.59393 0.09415 0.81128 1.00000
O7 O 0.09415 0.59393 0.81128 1.00000
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