K4NpC3O11
Alexandria ALEXAlex-ID: agm010447463 · Space group: P-62c (#190)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D11_28_spg190
K4NpC3O11
2024-07-20 15:39:13.600631
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010447463).
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 agm010447463
data_agm010447463
_cell_length_a 9.44023
_cell_length_b 9.44023
_cell_length_c 8.76061
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 676.13058
_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 0.69778 0.69778 0.50000 1.00000
K2 K 0.69778 0.69778 0.00000 1.00000
K3 K 0.00000 0.30222 0.50000 1.00000
K4 K 0.30222 0.00000 0.00000 1.00000
K5 K 0.00000 0.30222 0.00000 1.00000
K6 K 0.30222 0.00000 0.50000 1.00000
K7 K 0.66667 0.33333 0.25000 1.00000
K8 K 0.33333 0.66667 0.75000 1.00000
Np1 Np 0.66667 0.33333 0.75000 1.00000
Np2 Np 0.33333 0.66667 0.25000 1.00000
C1 C 0.36005 0.33642 0.75000 1.00000
C2 C 0.63995 0.97636 0.25000 1.00000
C3 C 0.66358 0.02364 0.75000 1.00000
C4 C 0.33642 0.36005 0.25000 1.00000
C5 C 0.02364 0.66358 0.25000 1.00000
C6 C 0.97636 0.63995 0.75000 1.00000
O1 O 0.50375 0.47220 0.75000 1.00000
O2 O 0.77456 0.10933 0.25000 1.00000
O3 O 0.33333 0.66667 0.04169 1.00000
O4 O 0.16833 0.79785 0.25000 1.00000
O5 O 0.66667 0.33333 0.54169 1.00000
O6 O 0.03155 0.52780 0.25000 1.00000
O7 O 0.83167 0.62952 0.75000 1.00000
O8 O 0.10933 0.77456 0.75000 1.00000
O9 O 0.20215 0.37048 0.25000 1.00000
O10 O 0.52780 0.03155 0.75000 1.00000
O11 O 0.47220 0.50375 0.25000 1.00000
O12 O 0.79785 0.16833 0.75000 1.00000
O13 O 0.49625 0.96845 0.25000 1.00000
O14 O 0.37048 0.20215 0.75000 1.00000
O15 O 0.33333 0.66667 0.45831 1.00000
O16 O 0.66667 0.33333 0.95831 1.00000
O17 O 0.96845 0.49625 0.75000 1.00000
O18 O 0.62952 0.83167 0.25000 1.00000
O19 O 0.33476 0.22544 0.25000 1.00000
O20 O 0.22544 0.33476 0.75000 1.00000
O21 O 0.89067 0.66524 0.25000 1.00000
O22 O 0.66524 0.89067 0.75000 1.00000
