CuNiH16(CN)8
Alexandria ALEXAlex-ID: agm005277401 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC8D8E16_0_spg2
H9C6N11 H3N Cu C Ni
2024-10-19 16:49:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277401).
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 agm005277401
data_agm005277401
_cell_length_a 6.52552
_cell_length_b 7.40775
_cell_length_c 8.54761
_cell_angle_alpha 105.51903
_cell_angle_beta 95.91153
_cell_angle_gamma 108.80698
_cell_volume 368.66502
_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
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
H1 H 0.72952 0.63221 0.22996 1.00000
H2 H 0.27048 0.36779 0.77004 1.00000
H3 H 0.58807 0.70793 0.08455 1.00000
H4 H 0.41193 0.29207 0.91545 1.00000
H5 H 0.70210 0.97015 0.36485 1.00000
H6 H 0.29790 0.02985 0.63515 1.00000
H7 H 0.98289 0.98951 0.36751 1.00000
H8 H 0.01711 0.01049 0.63249 1.00000
H9 H 0.85349 0.61787 0.95292 1.00000
H10 H 0.14651 0.38213 0.04708 1.00000
H11 H 0.04831 0.72901 0.12503 1.00000
H12 H 0.95169 0.27099 0.87497 1.00000
H13 H 0.70847 0.10162 0.14566 1.00000
H14 H 0.29153 0.89838 0.85434 1.00000
H15 H 0.95399 0.24189 0.26543 1.00000
H16 H 0.04601 0.75811 0.73457 1.00000
C1 C 0.74838 0.74399 0.16440 1.00000
C2 C 0.25162 0.25601 0.83560 1.00000
C3 C 0.82369 0.95528 0.28705 1.00000
C4 C 0.17631 0.04472 0.71295 1.00000
C5 C 0.68946 0.42814 0.62460 1.00000
C6 C 0.31054 0.57186 0.37540 1.00000
C7 C 0.55395 0.72205 0.68206 1.00000
C8 C 0.44605 0.27795 0.31794 1.00000
N1 N 0.81036 0.39167 0.71273 1.00000
N2 N 0.18964 0.60833 0.28727 1.00000
N3 N 0.59282 0.85967 0.80300 1.00000
N4 N 0.40718 0.14033 0.19700 1.00000
N5 N 0.91419 0.74054 0.05889 1.00000
N6 N 0.08581 0.25946 0.94111 1.00000
N7 N 0.85927 0.09838 0.19112 1.00000
N8 N 0.14073 0.90162 0.80888 1.00000
