ZnH20PdC4(NO3)4
Alexandria ALEXAlex-ID: agm005230726 · Space group: I222 (#23)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E12F20_0_spg23
H5CNO3 ZnPd
2024-10-04 20:23:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005230726).
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 agm005230726
data_agm005230726
_cell_length_a 7.19911
_cell_length_b 7.35296
_cell_length_c 9.15585
_cell_angle_alpha 113.67478
_cell_angle_beta 113.15019
_cell_angle_gamma 90.00000
_cell_volume 400.89590
_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
Zn1 Zn 0.00000 0.50000 0.00000 1.00000
H1 H 0.69709 0.37857 0.16928 1.00000
H2 H 0.47219 0.79071 0.16928 1.00000
H3 H 0.52781 0.62143 0.83072 1.00000
H4 H 0.30291 0.20929 0.83072 1.00000
H5 H 0.68605 0.30070 0.31197 1.00000
H6 H 0.62592 0.01127 0.31197 1.00000
H7 H 0.37408 0.69930 0.68803 1.00000
H8 H 0.31395 0.98873 0.68803 1.00000
H9 H 0.48370 0.37657 0.19660 1.00000
H10 H 0.71290 0.82003 0.19660 1.00000
H11 H 0.28710 0.62343 0.80340 1.00000
H12 H 0.51630 0.17997 0.80340 1.00000
H13 H 0.94304 0.08604 0.89125 1.00000
H14 H 0.94822 0.80521 0.89125 1.00000
H15 H 0.05178 0.91396 0.10875 1.00000
H16 H 0.05696 0.19479 0.10875 1.00000
H17 H 0.70308 0.80523 0.62632 1.00000
H18 H 0.92324 0.82109 0.62632 1.00000
H19 H 0.07676 0.19477 0.37368 1.00000
H20 H 0.29692 0.17891 0.37368 1.00000
Pd1 Pd 0.50000 0.00000 0.00000 1.00000
C1 C 0.70863 0.30903 0.63536 1.00000
C2 C 0.92673 0.32633 0.63536 1.00000
C3 C 0.07327 0.69097 0.36464 1.00000
C4 C 0.29137 0.67367 0.36464 1.00000
N1 N 0.60092 0.29810 0.19005 1.00000
N2 N 0.58913 0.89195 0.19005 1.00000
N3 N 0.41087 0.70190 0.80995 1.00000
N4 N 0.39908 0.10805 0.80995 1.00000
O1 O 0.70225 0.38634 0.78566 1.00000
O2 O 0.08342 0.39932 0.78566 1.00000
O3 O 0.91658 0.61366 0.21434 1.00000
O4 O 0.29775 0.60068 0.21434 1.00000
O5 O 0.55759 0.21972 0.48742 1.00000
O6 O 0.92983 0.26770 0.48742 1.00000
O7 O 0.07017 0.78028 0.51258 1.00000
O8 O 0.44241 0.73230 0.51258 1.00000
O9 O 0.00000 0.21602 0.00000 1.00000
O10 O 1.00000 0.78398 1.00000 1.00000
O11 O 0.85293 0.85293 0.70586 1.00000
O12 O 0.14707 0.14707 0.29414 1.00000
