NiH14C2(NO)12
Alexandria ALEXAlex-ID: agm005291358 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C12D12E14_0_spg2
NiCO3 CO2 H2O N2
2023-06-10 06:54:37.827667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291358).
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 agm005291358
data_agm005291358
_cell_length_a 7.34197
_cell_length_b 7.40016
_cell_length_c 8.68074
_cell_angle_alpha 95.85355
_cell_angle_beta 95.49838
_cell_angle_gamma 116.76693
_cell_volume 413.53681
_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 0.50000 1.00000
H1 H 0.47731 0.67246 0.99952 1.00000
H2 H 0.52269 0.32754 0.00048 1.00000
H3 H 0.15132 0.88413 0.09303 1.00000
H4 H 0.84868 0.11587 0.90697 1.00000
H5 H 0.27820 0.12895 0.33394 1.00000
H6 H 0.72180 0.87105 0.66606 1.00000
H7 H 0.78319 0.33537 0.38364 1.00000
H8 H 0.21681 0.66463 0.61636 1.00000
H9 H 0.25316 0.69341 0.92823 1.00000
H10 H 0.74684 0.30659 0.07177 1.00000
H11 H 0.71903 0.41876 0.53520 1.00000
H12 H 0.28097 0.58124 0.46480 1.00000
H13 H 0.11267 0.89956 0.36617 1.00000
H14 H 0.88733 0.10044 0.63383 1.00000
C1 C 0.39298 0.82414 0.15770 1.00000
C2 C 0.60702 0.17586 0.84230 1.00000
N1 N 0.53956 0.86248 0.28439 1.00000
N2 N 0.46044 0.13752 0.71561 1.00000
N3 N 0.25711 0.89450 0.18466 1.00000
N4 N 0.74289 0.10550 0.81534 1.00000
N5 N 0.25696 0.98154 0.33662 1.00000
N6 N 0.74304 0.01846 0.66338 1.00000
N7 N 0.37759 0.73131 0.01429 1.00000
N8 N 0.62241 0.26869 0.98571 1.00000
N9 N 0.68008 0.79153 0.27190 1.00000
N10 N 0.31992 0.20847 0.72810 1.00000
N11 N 0.06840 0.31131 0.22321 1.00000
N12 N 0.93160 0.68869 0.77679 1.00000
O1 O 0.67911 0.68373 0.15021 1.00000
O2 O 0.32089 0.31627 0.84979 1.00000
O3 O 0.81276 0.84229 0.39144 1.00000
O4 O 0.18724 0.15771 0.60856 1.00000
O5 O 0.67574 0.29892 0.45129 1.00000
O6 O 0.32426 0.70108 0.54871 1.00000
O7 O 0.23669 0.37756 0.31725 1.00000
O8 O 0.76331 0.62244 0.68275 1.00000
O9 O 0.95579 0.40141 0.23753 1.00000
O10 O 0.04421 0.59859 0.76247 1.00000
O11 O 0.01331 0.15940 0.11742 1.00000
O12 O 0.98669 0.84060 0.88258 1.00000
