Ni2H5Se2
Alexandria ALEXAlex-ID: agm007285841 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_585_spg2
NiH4 NiHSe H3Se
2024-02-08 20:16:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007285841).
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 agm007285841
data_agm007285841
_cell_length_a 3.57740
_cell_length_b 3.60836
_cell_length_c 8.17133
_cell_angle_alpha 85.78349
_cell_angle_beta 96.79059
_cell_angle_gamma 74.45819
_cell_volume 100.29834
_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 0.16111 0.65788 0.89636 1.00000
Ni2 Ni 0.83889 0.34212 0.10364 1.00000
H1 H 0.52752 0.90408 0.36881 1.00000
H2 H 0.47248 0.09592 0.63119 1.00000
H3 H 0.33846 0.37512 0.07221 1.00000
H4 H 0.66154 0.62488 0.92779 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.09430 0.19958 0.70152 1.00000
Se2 Se 0.90570 0.80042 0.29848 1.00000
Get direct link