K3Np(H3O4)2
Alexandria ALEXAlex-ID: agm005287525 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D8_3_spg14
K3Np(H3O4)2
2024-10-18 15:13:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287525).
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 agm005287525
data_agm005287525
_cell_length_a 7.77394
_cell_length_b 7.95491
_cell_length_c 8.44480
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 118.43107
_cell_volume 459.24871
_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 0.50000 0.50000 0.00000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
K3 K 0.55389 0.09766 0.19180 1.00000
K4 K 0.94611 0.90234 0.69180 1.00000
K5 K 0.44611 0.90234 0.80820 1.00000
K6 K 0.05389 0.09766 0.30820 1.00000
Np1 Np 0.00000 0.50000 0.00000 1.00000
Np2 Np 0.50000 0.50000 0.50000 1.00000
H1 H 0.13947 0.30450 0.78699 1.00000
H2 H 0.36053 0.69550 0.28699 1.00000
H3 H 0.86053 0.69550 0.21301 1.00000
H4 H 0.63947 0.30450 0.71301 1.00000
H5 H 0.12308 0.92745 0.04013 1.00000
H6 H 0.37692 0.07255 0.54013 1.00000
H7 H 0.87692 0.07255 0.95987 1.00000
H8 H 0.62308 0.92745 0.45987 1.00000
H9 H 0.18280 0.13345 0.96254 1.00000
H10 H 0.31720 0.86655 0.46254 1.00000
H11 H 0.81720 0.86655 0.03746 1.00000
H12 H 0.68280 0.13345 0.53746 1.00000
O1 O 0.73560 0.33654 0.93071 1.00000
O2 O 0.76440 0.66346 0.43071 1.00000
O3 O 0.26440 0.66346 0.06929 1.00000
O4 O 0.23560 0.33654 0.56929 1.00000
O5 O 0.94211 0.36725 0.19568 1.00000
O6 O 0.55789 0.63275 0.69568 1.00000
O7 O 0.05789 0.63275 0.80432 1.00000
O8 O 0.44211 0.36725 0.30432 1.00000
O9 O 0.09654 0.27494 0.89843 1.00000
O10 O 0.40346 0.72506 0.39843 1.00000
O11 O 0.90346 0.72506 0.10157 1.00000
O12 O 0.59654 0.27494 0.60157 1.00000
O13 O 0.23711 0.04799 0.00226 1.00000
O14 O 0.26289 0.95201 0.50226 1.00000
O15 O 0.76289 0.95201 0.99774 1.00000
O16 O 0.73711 0.04799 0.49774 1.00000
