Cs3Np2ZnS6
Alexandria ALEXAlex-ID: agm004640979 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_221_spg12
Cs2NpS3 Cs2Zn3S4 Cs2ZnS2 Cs2(NpS2)3
2022-06-30 05:54:26.091769
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004640979).
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 agm004640979
data_agm004640979
_cell_length_a 7.22329
_cell_length_b 7.22329
_cell_length_c 8.28866
_cell_angle_alpha 97.36760
_cell_angle_beta 97.36760
_cell_angle_gamma 122.85227
_cell_volume 350.00331
_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 0.15657 0.84343 0.50000 1.00000
Cs2 Cs 0.84343 0.15657 0.50000 1.00000
Cs3 Cs 0.50000 0.50000 0.50000 1.00000
Np1 Np 0.33117 0.66883 0.00000 1.00000
Np2 Np 0.66883 0.33117 0.00000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
S1 S 0.94121 0.58206 0.81026 1.00000
S2 S 0.75280 0.75280 0.15254 1.00000
S3 S 0.05879 0.41794 0.18974 1.00000
S4 S 0.58206 0.94121 0.81026 1.00000
S5 S 0.24720 0.24720 0.84746 1.00000
S6 S 0.41794 0.05879 0.18974 1.00000
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