NpSeCl3
Alexandria ALEXAlex-ID: agm005825331 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_342_spg15
Np(SeCl)2 NpCl4
2023-07-07 14:34:37.573667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005825331).
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 agm005825331
data_agm005825331
_cell_length_a 7.20884
_cell_length_b 8.07568
_cell_length_c 14.06120
_cell_angle_alpha 87.79044
_cell_angle_beta 85.04454
_cell_angle_gamma 63.49146
_cell_volume 729.79268
_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
Np1 Np 0.97424 0.88713 0.13330 1.00000
Np2 Np 0.13863 0.88713 0.36670 1.00000
Np3 Np 0.02576 0.11287 0.86670 1.00000
Np4 Np 0.86137 0.11287 0.63330 1.00000
Se1 Se 0.34714 0.60609 0.21305 1.00000
Se2 Se 0.04678 0.60609 0.28695 1.00000
Se3 Se 0.65286 0.39391 0.78695 1.00000
Se4 Se 0.95322 0.39391 0.71305 1.00000
Cl1 Cl 0.77999 0.20341 0.03196 1.00000
Cl2 Cl 0.01660 0.20341 0.46804 1.00000
Cl3 Cl 0.22001 0.79659 0.96804 1.00000
Cl4 Cl 0.98340 0.79659 0.53196 1.00000
Cl5 Cl 0.74618 0.75645 0.07638 1.00000
Cl6 Cl 0.49737 0.75645 0.42362 1.00000
Cl7 Cl 0.25382 0.24355 0.92362 1.00000
Cl8 Cl 0.50263 0.24355 0.57638 1.00000
Cl9 Cl 0.74893 0.06427 0.29455 1.00000
Cl10 Cl 0.18680 0.06427 0.20545 1.00000
Cl11 Cl 0.25107 0.93573 0.70545 1.00000
Cl12 Cl 0.81320 0.93573 0.79455 1.00000
