NpNi2H7
Alexandria ALEXAlex-ID: agm006200898 · Space group: Cmm2 (#35)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1373_spg35
Np(NiH3)2 H2
2023-11-24 12:58:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200898).
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 agm006200898
data_agm006200898
_cell_length_a 4.50108
_cell_length_b 6.04812
_cell_length_c 4.34630
_cell_angle_alpha 135.91085
_cell_angle_beta 58.77425
_cell_angle_gamma 111.83635
_cell_volume 70.39786
_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 0.97284 0.32743 0.96844 1.00000
H1 H 0.04134 0.82772 0.33399 1.00000
H2 H 0.90511 0.82772 0.60380 1.00000
H3 H 0.47293 0.56203 0.70397 1.00000
H4 H 0.97321 0.10343 0.24450 1.00000
H5 H 0.47300 0.07016 0.71125 1.00000
H6 H 0.47329 0.10381 0.24473 1.00000
H7 H 0.97385 0.56233 0.70269 1.00000
Ni1 Ni 0.29377 0.83630 0.83681 1.00000
Ni2 Ni 0.65305 0.83647 0.11797 1.00000
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