CaNp(AlH4)2
Alexandria ALEXAlex-ID: agm091666084 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_24_spg164
CaAlH5 NpH3 Al
2025-05-27 06:32:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091666084).
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 agm091666084
data_agm091666084
_cell_length_a 3.68689
_cell_length_b 4.87189
_cell_length_c 7.53567
_cell_angle_alpha 86.53903
_cell_angle_beta 89.97925
_cell_angle_gamma 112.35634
_cell_volume 124.91458
_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
Ca1 Ca 0.99996 1.00000 0.50000 1.00000
Np1 Np 0.00001 0.00000 0.00002 1.00000
Al1 Al 0.30567 0.61375 0.79873 1.00000
Al2 Al 0.69431 0.38624 0.20126 1.00000
H1 H 0.14446 0.28768 0.22811 1.00000
H2 H 0.85552 0.71233 0.77188 1.00000
H3 H 0.87406 0.74936 0.25530 1.00000
H4 H 0.12603 0.25065 0.74469 1.00000
H5 H 0.48930 0.97884 0.16894 1.00000
H6 H 0.51072 0.02116 0.83105 1.00000
H7 H 0.35307 0.70750 0.56802 1.00000
H8 H 0.64687 0.29250 0.43198 1.00000
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