Ni2(CN2)3
Alexandria ALEXAlex-ID: agm005508608 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_124_spg155
N2 C NiN2
2023-03-15 11:15:42.530148
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508608).
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 agm005508608
data_agm005508608
_cell_length_a 5.78644
_cell_length_b 5.39177
_cell_length_c 14.63325
_cell_angle_alpha 90.00001
_cell_angle_beta 147.45434
_cell_angle_gamma 62.23169
_cell_volume 122.80388
_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 1.00000 0.00000 0.82747 1.00000
Ni2 Ni 0.00000 1.00000 0.17253 1.00000
C1 C 0.08170 0.61220 0.69390 1.00000
C2 C 1.00000 0.69390 1.00000 1.00000
C3 C 0.91830 0.69390 0.30610 1.00000
N1 N 0.79262 0.80388 0.18291 1.00000
N2 N 0.00312 0.59650 0.58642 1.00000
N3 N 0.20426 0.59962 0.98679 1.00000
N4 N 0.99688 0.59962 0.41358 1.00000
N5 N 0.79574 0.80388 0.01321 1.00000
N6 N 0.20738 0.59650 0.81709 1.00000
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