K3As2PdO8
Alexandria ALEXAlex-ID: agm040090152 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_250_spg2
Pd2O3 KAsO3 K5As3O10
2024-10-31 18:42:12.486178
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040090152).
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 agm040090152
data_agm040090152
_cell_length_a 5.09832
_cell_length_b 7.01430
_cell_length_c 7.77635
_cell_angle_alpha 99.87897
_cell_angle_beta 90.90155
_cell_angle_gamma 107.18680
_cell_volume 261.08105
_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 0.69319 0.40990 0.29698 1.00000
K2 K 0.30681 0.59010 0.70302 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
As1 As 0.60619 0.20463 0.74392 1.00000
As2 As 0.39381 0.79537 0.25608 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
O1 O 0.66376 0.23679 0.96284 1.00000
O2 O 0.33624 0.76321 0.03716 1.00000
O3 O 0.24067 0.14545 0.71314 1.00000
O4 O 0.75933 0.85455 0.28686 1.00000
O5 O 0.74864 0.40603 0.64716 1.00000
O6 O 0.25136 0.59397 0.35284 1.00000
O7 O 0.67886 0.97750 0.65066 1.00000
O8 O 0.32114 0.02250 0.34934 1.00000
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