Ni2AsH8S
Alexandria ALEXAlex-ID: agm007611274 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1984_spg2
AsH9 NiH4 H3S Ni11As8
2024-02-10 19:12:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007611274).
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 agm007611274
data_agm007611274
_cell_length_a 5.87198
_cell_length_b 4.88050
_cell_length_c 8.33322
_cell_angle_alpha 112.90666
_cell_angle_beta 125.23527
_cell_angle_gamma 76.06890
_cell_volume 179.63769
_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 0.19099 0.33351 0.00100 1.00000
Ni2 Ni 0.80901 0.66649 0.99900 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
H1 H 0.32505 0.82562 0.00056 1.00000
H2 H 0.93989 0.52650 0.45630 1.00000
H3 H 0.67495 0.17438 0.99944 1.00000
H4 H 0.98772 0.96720 0.44679 1.00000
H5 H 0.01228 0.03280 0.55321 1.00000
H6 H 0.88410 0.42714 0.83898 1.00000
H7 H 0.11590 0.57286 0.16102 1.00000
H8 H 0.06011 0.47350 0.54370 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
Get direct link