Al2NiH8S
Alexandria ALEXAlex-ID: agm007175934 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_864_spg2
AlH9 AlNi Al2S3 H2
2024-01-28 10:11:05.978475
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007175934).
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
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# CIF generated by HEAS from Alexandria entry agm007175934
data_agm007175934
_cell_length_a 3.93862
_cell_length_b 5.36252
_cell_length_c 7.09449
_cell_angle_alpha 83.65307
_cell_angle_beta 88.91224
_cell_angle_gamma 86.64051
_cell_volume 148.65634
_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
Al1 Al 0.51273 0.28038 0.11700 1.00000
Al2 Al 0.56025 0.81676 0.89079 1.00000
Ni1 Ni 0.02330 0.05758 0.97671 1.00000
H1 H 0.61678 0.41320 0.46364 1.00000
H2 H 0.85839 0.04453 0.17317 1.00000
H3 H 0.59083 0.67716 0.70508 1.00000
H4 H 0.65574 0.57208 0.06572 1.00000
H5 H 0.18501 0.33016 0.95868 1.00000
H6 H 0.24562 0.86242 0.09611 1.00000
H7 H 0.74518 0.16901 0.84711 1.00000
H8 H 0.15492 0.99471 0.78653 1.00000
S1 S 0.35124 0.28201 0.41946 1.00000
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