CsLi(NpSe2)2
Alexandria ALEXAlex-ID: agm004778024 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_514_spg63
Cs2(NpSe2)3 Np2Se3 Np2Se Li2Se
2023-01-26 06:43:45.746107
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004778024).
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 agm004778024
data_agm004778024
_cell_length_a 4.28629
_cell_length_b 7.53350
_cell_length_c 14.79063
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.52790
_cell_volume 457.86753
_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
Cs1 Cs 0.10660 0.21320 0.75000 1.00000
Cs2 Cs 0.89340 0.78680 0.25000 1.00000
Li1 Li 0.82848 0.65696 0.75000 1.00000
Li2 Li 0.17152 0.34304 0.25000 1.00000
Np1 Np 0.36853 0.73707 0.55819 1.00000
Np2 Np 0.63147 0.26293 0.05819 1.00000
Np3 Np 0.63147 0.26293 0.44181 1.00000
Np4 Np 0.36853 0.73707 0.94181 1.00000
Se1 Se 0.25803 0.51607 0.10320 1.00000
Se2 Se 0.74197 0.48393 0.60320 1.00000
Se3 Se 0.74197 0.48393 0.89680 1.00000
Se4 Se 0.25803 0.51607 0.39680 1.00000
Se5 Se 0.00000 0.00000 0.50000 1.00000
Se6 Se 0.00000 0.00000 0.00000 1.00000
Se7 Se 0.41458 0.82916 0.75000 1.00000
Se8 Se 0.58542 0.17084 0.25000 1.00000
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