Np2H7S
Alexandria ALEXAlex-ID: agm006199875 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
NpHS NpH3 H2
2023-12-11 13:19:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199875).
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 agm006199875
data_agm006199875
_cell_length_a 3.84076
_cell_length_b 3.84201
_cell_length_c 7.91875
_cell_angle_alpha 104.09797
_cell_angle_beta 75.92952
_cell_angle_gamma 119.94540
_cell_volume 97.16972
_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
Np1 Np 0.38331 0.94540 0.76673 1.00000
Np2 Np 0.56311 0.76623 0.22691 1.00000
H1 H 0.03091 0.80077 0.32497 1.00000
H2 H 0.91519 0.91034 0.66868 1.00000
H3 H 0.42026 0.41438 0.66899 1.00000
H4 H 0.03514 0.29474 0.32404 1.00000
H5 H 0.47323 0.85567 0.49682 1.00000
H6 H 0.52638 0.29745 0.32466 1.00000
H7 H 0.91168 0.41654 0.66955 1.00000
S1 S 0.97319 0.35586 0.99683 1.00000
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