Np2PaSe3
Alexandria ALEXAlex-ID: agm005757182 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_768_spg14
NpPaSe3 Pa2Se3 Np2Se
2023-08-24 22:58:32.522801
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757182).
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 agm005757182
data_agm005757182
_cell_length_a 5.76858
_cell_length_b 8.18235
_cell_length_c 12.19648
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.01085
_cell_volume 575.68037
_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 0.25133 0.87439 0.75092 1.00000
Np2 Np 0.25133 0.37439 0.74908 1.00000
Np3 Np 0.24933 0.87266 0.41658 1.00000
Np4 Np 0.24933 0.37266 0.08342 1.00000
Np5 Np 0.75067 0.62734 0.91658 1.00000
Np6 Np 0.75067 0.12734 0.58342 1.00000
Np7 Np 0.74867 0.62561 0.25092 1.00000
Np8 Np 0.74867 0.12561 0.24908 1.00000
Pa1 Pa 0.24923 0.87735 0.08220 1.00000
Pa2 Pa 0.24923 0.37735 0.41780 1.00000
Pa3 Pa 0.75077 0.62265 0.58220 1.00000
Pa4 Pa 0.75077 0.12265 0.91780 1.00000
Se1 Se 0.25081 0.62696 0.58513 1.00000
Se2 Se 0.25081 0.12696 0.91487 1.00000
Se3 Se 0.25067 0.62220 0.91628 1.00000
Se4 Se 0.25067 0.12220 0.58372 1.00000
Se5 Se 0.24859 0.62513 0.24836 1.00000
Se6 Se 0.24859 0.12513 0.25164 1.00000
Se7 Se 0.75141 0.87487 0.74836 1.00000
Se8 Se 0.75141 0.37487 0.75164 1.00000
Se9 Se 0.74933 0.87780 0.41628 1.00000
Se10 Se 0.74933 0.37780 0.08372 1.00000
Se11 Se 0.74919 0.87304 0.08513 1.00000
Se12 Se 0.74919 0.37304 0.41487 1.00000
