K3Np(H3O4)2
Alexandria ALEXAlex-ID: agm005234880 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D8_3_spg14
K3Np(H3O4)2
2024-10-18 15:23:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234880).
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 agm005234880
data_agm005234880
_cell_length_a 8.44134
_cell_length_b 7.60780
_cell_length_c 7.94372
_cell_angle_alpha 63.32828
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 455.86272
_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
K1 K 0.00000 0.00000 0.50000 1.00000
K2 K 0.18965 0.58611 0.45518 1.00000
K3 K 0.81035 0.41389 0.54482 1.00000
K4 K 0.68965 0.41389 0.04482 1.00000
K5 K 0.50000 0.00000 0.00000 1.00000
K6 K 0.31035 0.58611 0.95518 1.00000
Np1 Np 0.50000 0.00000 0.50000 1.00000
Np2 Np 0.00000 0.00000 0.00000 1.00000
H1 H 0.20135 0.17120 0.67838 1.00000
H2 H 0.02946 0.35400 0.17068 1.00000
H3 H 0.70135 0.82880 0.82162 1.00000
H4 H 0.79865 0.82880 0.32162 1.00000
H5 H 0.47054 0.35400 0.67068 1.00000
H6 H 0.97589 0.57260 0.12846 1.00000
H7 H 0.52946 0.64600 0.32932 1.00000
H8 H 0.29865 0.17120 0.17838 1.00000
H9 H 0.97054 0.64600 0.82932 1.00000
H10 H 0.47589 0.42740 0.37154 1.00000
H11 H 0.02411 0.42740 0.87154 1.00000
H12 H 0.52411 0.57260 0.62846 1.00000
O1 O 0.58984 0.80784 0.79795 1.00000
O2 O 0.41016 0.19216 0.20205 1.00000
O3 O 0.42391 0.20113 0.57863 1.00000
O4 O 0.69483 0.13458 0.42706 1.00000
O5 O 0.08984 0.19216 0.70205 1.00000
O6 O 0.57609 0.79887 0.42137 1.00000
O7 O 0.50283 0.55916 0.26820 1.00000
O8 O 0.07609 0.20113 0.07863 1.00000
O9 O 0.19483 0.86542 0.07294 1.00000
O10 O 0.92391 0.79887 0.92137 1.00000
O11 O 0.91016 0.80784 0.29795 1.00000
O12 O 0.30517 0.86542 0.57294 1.00000
O13 O 0.49717 0.44084 0.73180 1.00000
O14 O 0.80517 0.13458 0.92706 1.00000
O15 O 0.00283 0.44084 0.23180 1.00000
O16 O 0.99717 0.55916 0.76820 1.00000
