CaNp(HO)9
Alexandria ALEXAlex-ID: agm005287693 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC9D9_2_spg2
CaNp(HO2)3 H2O
2024-10-18 12:06:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287693).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005287693
data_agm005287693
_cell_length_a 6.53820
_cell_length_b 8.01274
_cell_length_c 8.52895
_cell_angle_alpha 81.16987
_cell_angle_beta 68.62110
_cell_angle_gamma 76.66105
_cell_volume 403.66165
_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 0.18166 0.28358 0.87050 1.00000
Ca2 Ca 0.81834 0.71642 0.12950 1.00000
Np1 Np 0.50000 0.50000 0.00000 1.00000
Np2 Np 0.50000 0.50000 0.50000 1.00000
H1 H 0.79250 0.54607 0.66465 1.00000
H2 H 0.20750 0.45393 0.33535 1.00000
H3 H 0.93141 0.28821 0.23473 1.00000
H4 H 0.06859 0.71179 0.76527 1.00000
H5 H 0.11250 0.12405 0.24337 1.00000
H6 H 0.88750 0.87595 0.75663 1.00000
H7 H 0.06659 0.15920 0.59423 1.00000
H8 H 0.93341 0.84080 0.40577 1.00000
H9 H 0.82908 0.22006 0.73640 1.00000
H10 H 0.17092 0.77994 0.26360 1.00000
H11 H 0.17284 0.92473 0.84165 1.00000
H12 H 0.82716 0.07527 0.15835 1.00000
H13 H 0.35114 0.89727 0.93408 1.00000
H14 H 0.64886 0.10273 0.06592 1.00000
H15 H 0.66340 0.04261 0.59597 1.00000
H16 H 0.33660 0.95739 0.40403 1.00000
H17 H 0.64809 0.84626 0.64503 1.00000
H18 H 0.35191 0.15374 0.35497 1.00000
O1 O 0.47864 0.72879 0.05408 1.00000
O2 O 0.52136 0.27121 0.94592 1.00000
O3 O 0.80121 0.45339 0.99349 1.00000
O4 O 0.19879 0.54661 0.00651 1.00000
O5 O 0.79566 0.46084 0.33953 1.00000
O6 O 0.20434 0.53916 0.66047 1.00000
O7 O 0.52507 0.26950 0.59794 1.00000
O8 O 0.47493 0.73050 0.40206 1.00000
O9 O 0.62928 0.58035 0.70290 1.00000
O10 O 0.37072 0.41965 0.29710 1.00000
O11 O 0.02349 0.18524 0.17165 1.00000
O12 O 0.97651 0.81476 0.82835 1.00000
O13 O 0.98908 0.22132 0.69882 1.00000
O14 O 0.01092 0.77868 0.30118 1.00000
O15 O 0.28413 0.97970 0.85909 1.00000
O16 O 0.71587 0.02030 0.14091 1.00000
O17 O 0.75479 0.92536 0.59915 1.00000
O18 O 0.24521 0.07464 0.40085 1.00000
