KNp(CuH3)2
Alexandria ALEXAlex-ID: agm007707149 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_498_spg15
KH7 KCuH2 NpH3 Cu
2024-02-09 10:15:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707149).
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 agm007707149
data_agm007707149
_cell_length_a 6.35210
_cell_length_b 6.35210
_cell_length_c 6.02353
_cell_angle_alpha 80.11867
_cell_angle_beta 80.11867
_cell_angle_gamma 109.11430
_cell_volume 219.35876
_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 0.51896 0.48104 0.25000 1.00000
K2 K 0.48104 0.51896 0.75000 1.00000
Np1 Np 0.14589 0.85411 0.25000 1.00000
Np2 Np 0.85411 0.14589 0.75000 1.00000
Cu1 Cu 0.98224 0.64644 0.84268 1.00000
Cu2 Cu 0.35356 0.01776 0.65732 1.00000
Cu3 Cu 0.01776 0.35356 0.15732 1.00000
Cu4 Cu 0.64644 0.98224 0.34268 1.00000
H1 H 0.56455 0.92414 0.11267 1.00000
H2 H 0.07586 0.43545 0.38733 1.00000
H3 H 0.43545 0.07586 0.88733 1.00000
H4 H 0.92414 0.56455 0.61267 1.00000
H5 H 0.89685 0.82282 0.97119 1.00000
H6 H 0.17718 0.10315 0.52881 1.00000
H7 H 0.10315 0.17718 0.02881 1.00000
H8 H 0.82282 0.89685 0.47119 1.00000
H9 H 0.36390 0.81019 0.50715 1.00000
H10 H 0.18981 0.63610 0.99285 1.00000
H11 H 0.63610 0.18981 0.49285 1.00000
H12 H 0.81019 0.36390 0.00715 1.00000
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