Ni2AsH8Se
Alexandria ALEXAlex-ID: agm007611571 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1903_spg2
NiHSe AsH9 Ni11As8 NiH4
2024-02-09 16:15:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007611571).
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 agm007611571
data_agm007611571
_cell_length_a 4.56101
_cell_length_b 7.64755
_cell_length_c 6.90649
_cell_angle_alpha 125.05157
_cell_angle_beta 100.08323
_cell_angle_gamma 82.71108
_cell_volume 194.06158
_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 0.54309 0.82949 0.82327 1.00000
Ni2 Ni 0.45691 0.17051 0.17673 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
H1 H 0.20680 0.75859 0.74001 1.00000
H2 H 0.94246 0.49897 0.95362 1.00000
H3 H 0.79320 0.24141 0.25999 1.00000
H4 H 0.46721 0.49598 0.94405 1.00000
H5 H 0.53279 0.50402 0.05595 1.00000
H6 H 0.46119 0.07064 0.89707 1.00000
H7 H 0.53881 0.92936 0.10293 1.00000
H8 H 0.05754 0.50103 0.04638 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
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