Ni5(HS)2
Alexandria ALEXAlex-ID: agm007140478 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1015_spg9
Ni3S2 NiH
2024-07-09 16:44:13.198760
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007140478).
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 agm007140478
data_agm007140478
_cell_length_a 6.33222
_cell_length_b 6.33222
_cell_length_c 7.04547
_cell_angle_alpha 79.11636
_cell_angle_beta 79.11636
_cell_angle_gamma 42.72924
_cell_volume 187.70622
_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 0.22646 0.40432 0.76397 1.00000
Ni2 Ni 0.59568 0.77354 0.73603 1.00000
Ni3 Ni 0.40432 0.22646 0.26397 1.00000
Ni4 Ni 0.77354 0.59568 0.23603 1.00000
Ni5 Ni 0.12537 0.09029 0.46792 1.00000
Ni6 Ni 0.87463 0.90971 0.53208 1.00000
Ni7 Ni 0.09029 0.12537 0.96792 1.00000
Ni8 Ni 0.90971 0.87463 0.03208 1.00000
Ni9 Ni 0.50000 0.50000 0.00000 1.00000
Ni10 Ni 0.50000 0.50000 0.50000 1.00000
H1 H 0.78249 0.42910 0.85483 1.00000
H2 H 0.21751 0.57090 0.14517 1.00000
H3 H 0.42910 0.78249 0.35483 1.00000
H4 H 0.57090 0.21751 0.64517 1.00000
S1 S 0.00000 0.50000 0.50000 1.00000
S2 S 0.50000 0.00000 0.00000 1.00000
S3 S 0.81316 0.18684 0.25000 1.00000
S4 S 0.18684 0.81316 0.75000 1.00000
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