CrNiH12(NO)4
Alexandria ALEXAlex-ID: agm006325754 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E12_3_spg141
H5NO Ni3N CrHO2 NiN2 H3N
2024-11-09 22:11:34.015232
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006325754).
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 agm006325754
data_agm006325754
_cell_length_a 9.30564
_cell_length_b 9.30564
_cell_length_c 9.30564
_cell_angle_alpha 134.50280
_cell_angle_beta 134.50280
_cell_angle_gamma 66.30372
_cell_volume 403.51739
_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
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.75000 0.25000 0.50000 1.00000
Ni1 Ni 0.25000 0.75000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
H1 H 0.57098 0.86980 0.29882 1.00000
H2 H 0.02216 0.82098 0.20118 1.00000
H3 H 0.61980 0.82098 0.79882 1.00000
H4 H 0.57098 0.27216 0.70118 1.00000
H5 H 0.17902 0.38020 0.20118 1.00000
H6 H 0.72784 0.42902 0.29882 1.00000
H7 H 0.13020 0.42902 0.70118 1.00000
H8 H 0.17902 0.97784 0.79882 1.00000
H9 H 0.59478 0.81083 0.44700 1.00000
H10 H 0.36383 0.81083 0.21605 1.00000
H11 H 0.89778 0.61383 0.05300 1.00000
H12 H 0.56083 0.61383 0.71605 1.00000
H13 H 0.59478 0.14778 0.78395 1.00000
H14 H 0.36383 0.14778 0.55300 1.00000
H15 H 0.89778 0.84478 0.28395 1.00000
H16 H 0.56083 0.84478 0.94700 1.00000
H17 H 0.15522 0.43917 0.05300 1.00000
H18 H 0.38617 0.43917 0.28395 1.00000
H19 H 0.85222 0.63617 0.44700 1.00000
H20 H 0.18917 0.63617 0.78395 1.00000
H21 H 0.15522 0.10222 0.71605 1.00000
H22 H 0.38617 0.10222 0.94700 1.00000
H23 H 0.85222 0.40522 0.21605 1.00000
H24 H 0.18917 0.40522 0.55300 1.00000
N1 N 0.50565 0.77323 0.26758 1.00000
N2 N 0.98807 0.75565 0.23242 1.00000
N3 N 0.52323 0.75565 0.76758 1.00000
N4 N 0.50565 0.23807 0.73242 1.00000
N5 N 0.24435 0.47677 0.23242 1.00000
N6 N 0.76193 0.49435 0.26758 1.00000
N7 N 0.22677 0.49435 0.73242 1.00000
N8 N 0.24435 0.01193 0.76758 1.00000
O1 O 0.68881 0.99815 0.30933 1.00000
O2 O 0.12948 0.93881 0.19067 1.00000
O3 O 0.74815 0.93881 0.80933 1.00000
O4 O 0.68881 0.37948 0.69067 1.00000
O5 O 0.06119 0.25185 0.19067 1.00000
O6 O 0.62052 0.31119 0.30933 1.00000
O7 O 0.00185 0.31119 0.69067 1.00000
O8 O 0.06119 0.87052 0.80933 1.00000
