Nd2H7S
Alexandria ALEXAlex-ID: agm006199822 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1130_spg1
Nd2H4S H2
2023-12-11 10:31:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199822).
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 agm006199822
data_agm006199822
_cell_length_a 3.69077
_cell_length_b 7.44343
_cell_length_c 5.74351
_cell_angle_alpha 125.25506
_cell_angle_beta 90.30727
_cell_angle_gamma 104.02270
_cell_volume 122.88869
_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
H1 H 0.13338 0.82415 0.10106 1.00000
H2 H 0.68446 0.91794 0.04092 1.00000
H3 H 0.55678 0.65876 0.64773 1.00000
H4 H 0.27936 0.27981 0.40589 1.00000
H5 H 0.63518 0.82682 0.44446 1.00000
H6 H 0.37681 0.20356 0.41548 1.00000
H7 H 0.00431 0.56662 0.69932 1.00000
S1 S 0.87286 0.29581 0.99230 1.00000
Nd1 Nd 0.17994 0.91242 0.76623 1.00000
Nd2 Nd 0.50930 0.57149 0.95478 1.00000
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