NiH4I3N
Alexandria ALEXAlex-ID: agm007580366 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_174_spg2
NiI2 H4IN
2024-12-21 16:35:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007580366).
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 agm007580366
data_agm007580366
_cell_length_a 6.83162
_cell_length_b 8.06165
_cell_length_c 13.96444
_cell_angle_alpha 89.96396
_cell_angle_beta 89.84370
_cell_angle_gamma 89.96324
_cell_volume 769.07553
_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 0.99634 0.24974 0.75018 1.00000
Ni2 Ni 0.00366 0.75026 0.24982 1.00000
Ni3 Ni 0.49663 0.24971 0.75039 1.00000
Ni4 Ni 0.50337 0.75029 0.24961 1.00000
H1 H 0.77917 0.62626 0.91203 1.00000
H2 H 0.78460 0.80296 0.98095 1.00000
H3 H 0.78035 0.81811 0.85817 1.00000
H4 H 0.98021 0.74647 0.91490 1.00000
H5 H 0.98496 0.25103 0.41794 1.00000
H6 H 0.78689 0.12747 0.41148 1.00000
H7 H 0.78748 0.31942 0.35777 1.00000
H8 H 0.78368 0.30386 0.48057 1.00000
H9 H 0.21632 0.69614 0.51943 1.00000
H10 H 0.01504 0.74897 0.58206 1.00000
H11 H 0.21311 0.87253 0.58852 1.00000
H12 H 0.21252 0.68058 0.64223 1.00000
H13 H 0.21540 0.19704 0.01905 1.00000
H14 H 0.01979 0.25353 0.08510 1.00000
H15 H 0.22083 0.37374 0.08797 1.00000
H16 H 0.21965 0.18189 0.14183 1.00000
I1 I 0.24745 0.05262 0.85570 1.00000
I2 I 0.75255 0.94738 0.14430 1.00000
I3 I 0.74506 0.44707 0.64454 1.00000
I4 I 0.25494 0.55293 0.35546 1.00000
I5 I 0.74368 0.30912 0.90183 1.00000
I6 I 0.25632 0.69088 0.09817 1.00000
I7 I 0.24901 0.18987 0.59872 1.00000
I8 I 0.75099 0.81013 0.40128 1.00000
I9 I 0.24747 0.50685 0.79590 1.00000
I10 I 0.75253 0.49315 0.20410 1.00000
I11 I 0.74508 0.99276 0.70448 1.00000
I12 I 0.25492 0.00724 0.29552 1.00000
N1 N 0.82922 0.74850 0.91657 1.00000
N2 N 0.83394 0.25045 0.41691 1.00000
N3 N 0.16606 0.74955 0.58309 1.00000
N4 N 0.17078 0.25150 0.08343 1.00000
