NiH20PdC4(NO3)4
Alexandria ALEXAlex-ID: agm005238698 · Space group: I222 (#23)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E12F20_0_spg23
H5CNO3 Ni Pd
2024-10-19 12:58:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238698).
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 agm005238698
data_agm005238698
_cell_length_a 7.20551
_cell_length_b 7.29151
_cell_length_c 9.11591
_cell_angle_alpha 66.42598
_cell_angle_beta 66.72055
_cell_angle_gamma 90.00000
_cell_volume 396.06378
_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
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
H1 H 0.02773 0.71046 0.17034 1.00000
H2 H 0.80193 0.11920 0.17034 1.00000
H3 H 0.97227 0.88080 0.82966 1.00000
H4 H 0.19807 0.28954 0.82966 1.00000
H5 H 0.78784 0.68376 0.19509 1.00000
H6 H 0.01707 0.12115 0.19509 1.00000
H7 H 0.21216 0.87885 0.80491 1.00000
H8 H 0.98293 0.31624 0.80491 1.00000
H9 H 0.87058 0.48983 0.31336 1.00000
H10 H 0.81606 0.19682 0.31336 1.00000
H11 H 0.12942 0.80318 0.68664 1.00000
H12 H 0.18394 0.51017 0.68664 1.00000
H13 H 0.20274 0.31947 0.37462 1.00000
H14 H 0.42264 0.30591 0.37462 1.00000
H15 H 0.79726 0.69409 0.62538 1.00000
H16 H 0.57736 0.68053 0.62538 1.00000
H17 H 0.44769 0.58846 0.10903 1.00000
H18 H 0.44327 0.30250 0.10903 1.00000
H19 H 0.55231 0.69750 0.89097 1.00000
H20 H 0.55673 0.41154 0.89097 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
C1 C 0.57202 0.17333 0.63867 1.00000
C2 C 0.78931 0.18801 0.63867 1.00000
C3 C 0.42798 0.81199 0.36133 1.00000
C4 C 0.21069 0.82667 0.36133 1.00000
N1 N 0.91023 0.60964 0.19047 1.00000
N2 N 0.89930 0.19989 0.19047 1.00000
N3 N 0.08977 0.80011 0.80953 1.00000
N4 N 0.10070 0.39036 0.80953 1.00000
O1 O 0.56765 0.23368 0.49071 1.00000
O2 O 0.94164 0.27561 0.49071 1.00000
O3 O 0.43235 0.72439 0.50929 1.00000
O4 O 0.05836 0.76632 0.50929 1.00000
O5 O 0.41626 0.09970 0.79063 1.00000
O6 O 0.79312 0.10968 0.79063 1.00000
O7 O 0.58374 0.89032 0.20937 1.00000
O8 O 0.20688 0.90030 0.20937 1.00000
O9 O 0.35263 0.35263 0.29474 1.00000
O10 O 0.64737 0.64737 0.70526 1.00000
O11 O 0.50000 0.71929 0.00000 1.00000
O12 O 0.50000 0.28071 1.00000 1.00000
