Nd4H8S
Alexandria ALEXAlex-ID: agm097510366 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_352_spg2
Nd2H4S NdH2
2025-06-16 01:46:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097510366).
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 agm097510366
data_agm097510366
_cell_length_a 3.96900
_cell_length_b 6.84727
_cell_length_c 7.73814
_cell_angle_alpha 117.50603
_cell_angle_beta 106.32725
_cell_angle_gamma 87.68144
_cell_volume 178.01438
_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
Nd1 Nd 0.87998 0.84519 0.90000 1.00000
Nd2 Nd 0.64786 0.93599 0.40788 1.00000
Nd3 Nd 0.35214 0.37171 0.89981 1.00000
Nd4 Nd 0.12000 0.46250 0.40768 1.00000
H1 H 0.18583 0.19051 0.52907 1.00000
H2 H 0.81418 0.11716 0.77860 1.00000
H3 H 0.19074 0.82553 0.48385 1.00000
H4 H 0.30616 0.64273 0.76203 1.00000
H5 H 0.74502 0.58194 0.20874 1.00000
H6 H 0.80929 0.48218 0.82389 1.00000
H7 H 0.25496 0.72576 0.09896 1.00000
H8 H 0.69383 0.66496 0.54565 1.00000
S1 S 0.49999 0.15383 0.15383 1.00000
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