NpHRu2
Alexandria ALEXAlex-ID: agm005806477 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8983_spg1
NpH3 NpRu3
2023-07-10 21:09:56.245905
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806477).
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 agm005806477
data_agm005806477
_cell_length_a 4.96714
_cell_length_b 4.81155
_cell_length_c 5.28651
_cell_angle_alpha 80.01613
_cell_angle_beta 118.42901
_cell_angle_gamma 94.59006
_cell_volume 109.42645
_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 0.86739 0.11543 0.96155 1.00000
Np2 Np 0.32620 0.59579 0.94431 1.00000
H1 H 0.33740 0.85843 0.29534 1.00000
H2 H 0.42305 0.38118 0.62465 1.00000
Ru1 Ru 0.20853 0.03827 0.62948 1.00000
Ru2 Ru 0.97655 0.62500 0.25604 1.00000
Ru3 Ru 0.70054 0.65580 0.62789 1.00000
Ru4 Ru 0.56443 0.20009 0.28952 1.00000
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