ZrNp(AlH4)2
Alexandria ALEXAlex-ID: agm007496628 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_37_spg148
ZrH2 ZrAl3 NpH3 AlH3
2025-05-27 21:28:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007496628).
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 agm007496628
data_agm007496628
_cell_length_a 4.20797
_cell_length_b 4.20653
_cell_length_c 7.41473
_cell_angle_alpha 73.51895
_cell_angle_beta 73.51382
_cell_angle_gamma 60.00159
_cell_volume 107.39177
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.73519 0.73514 0.79432 1.00000
Al2 Al 0.26481 0.26486 0.20568 1.00000
H1 H 0.81860 0.81823 0.54429 1.00000
H2 H 0.29322 0.19927 0.76296 1.00000
H3 H 0.18140 0.18177 0.45571 1.00000
H4 H 0.19940 0.74371 0.76321 1.00000
H5 H 0.80060 0.25629 0.23679 1.00000
H6 H 0.74367 0.29274 0.76323 1.00000
H7 H 0.25633 0.70726 0.23677 1.00000
H8 H 0.70678 0.80073 0.23704 1.00000
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