Np5PaSe6
Alexandria ALEXAlex-ID: agm006123733 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
NpPaSe3 Np2Se Np2Se3
2023-09-07 12:39:49.465909
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006123733).
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 agm006123733
data_agm006123733
_cell_length_a 7.06923
_cell_length_b 7.06923
_cell_length_c 7.08940
_cell_angle_alpha 99.57177
_cell_angle_beta 99.57177
_cell_angle_gamma 120.05463
_cell_volume 289.16743
_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 0.83379 0.16621 0.50000 1.00000
Np2 Np 0.66691 0.33309 1.00000 1.00000
Np3 Np 0.50000 0.50000 0.50000 1.00000
Np4 Np 0.33309 0.66691 0.00000 1.00000
Np5 Np 0.16621 0.83379 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.41936 0.08406 0.25196 1.00000
Se2 Se 0.91594 0.58064 0.74804 1.00000
Se3 Se 0.25183 0.25183 0.74884 1.00000
Se4 Se 0.74817 0.74817 0.25116 1.00000
Se5 Se 0.08406 0.41936 0.25196 1.00000
Se6 Se 0.58064 0.91594 0.74804 1.00000
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