VH12Pd(NO)4
Alexandria ALEXAlex-ID: agm006325658 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E12_3_spg141
H5NO H2O VN N2 Pd
2025-05-26 15:11:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006325658).
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 agm006325658
data_agm006325658
_cell_length_a 9.34729
_cell_length_b 9.34729
_cell_length_c 9.34729
_cell_angle_alpha 133.54715
_cell_angle_beta 133.54715
_cell_angle_gamma 67.79618
_cell_volume 421.70674
_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
V1 V 0.75000 0.25000 0.50000 1.00000
V2 V 0.00000 0.00000 0.00000 1.00000
H1 H 0.01272 0.82083 0.19189 1.00000
H2 H 0.57083 0.26272 0.69189 1.00000
H3 H 0.57083 0.87895 0.30811 1.00000
H4 H 0.62895 0.82083 0.80811 1.00000
H5 H 0.73728 0.42917 0.30811 1.00000
H6 H 0.17917 0.98728 0.80811 1.00000
H7 H 0.17917 0.37105 0.19189 1.00000
H8 H 0.12105 0.42917 0.69189 1.00000
H9 H 0.88838 0.84096 0.27453 1.00000
H10 H 0.88838 0.61385 0.04743 1.00000
H11 H 0.59096 0.13838 0.77453 1.00000
H12 H 0.59096 0.81643 0.45257 1.00000
H13 H 0.56643 0.84096 0.95257 1.00000
H14 H 0.56643 0.61385 0.72547 1.00000
H15 H 0.36385 0.13838 0.54743 1.00000
H16 H 0.36385 0.81643 0.22547 1.00000
H17 H 0.86162 0.40904 0.22547 1.00000
H18 H 0.86162 0.63615 0.45257 1.00000
H19 H 0.15904 0.11162 0.72547 1.00000
H20 H 0.15904 0.43357 0.04743 1.00000
H21 H 0.18357 0.40904 0.54743 1.00000
H22 H 0.18357 0.63615 0.77453 1.00000
H23 H 0.38615 0.11162 0.95257 1.00000
H24 H 0.38615 0.43357 0.27453 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.25000 0.75000 0.50000 1.00000
N1 N 0.97545 0.75482 0.22063 1.00000
N2 N 0.50482 0.22545 0.72063 1.00000
N3 N 0.50482 0.78419 0.27937 1.00000
N4 N 0.53419 0.75482 0.77937 1.00000
N5 N 0.77455 0.49518 0.27937 1.00000
N6 N 0.24518 0.02455 0.77937 1.00000
N7 N 0.24518 0.46581 0.22063 1.00000
N8 N 0.21581 0.49518 0.72063 1.00000
O1 O 0.13210 0.93660 0.19550 1.00000
O2 O 0.68660 0.38210 0.69550 1.00000
O3 O 0.68660 0.99111 0.30450 1.00000
O4 O 0.74111 0.93660 0.80450 1.00000
O5 O 0.61790 0.31340 0.30450 1.00000
O6 O 0.06340 0.86790 0.80450 1.00000
O7 O 0.06340 0.25889 0.19550 1.00000
O8 O 0.00889 0.31340 0.69550 1.00000
