Np2Ni2PbS6
Alexandria ALEXAlex-ID: agm004575883 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_247_spg2
NiS Ni3S2 Np3S5 PbS
2022-06-25 23:43:36.092393
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575883).
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 agm004575883
data_agm004575883
_cell_length_a 6.93854
_cell_length_b 7.11813
_cell_length_c 7.44735
_cell_angle_alpha 121.87627
_cell_angle_beta 91.35319
_cell_angle_gamma 60.47618
_cell_volume 257.47964
_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 0.82789 0.34320 0.82594 1.00000
Np2 Np 0.17211 0.65680 0.17406 1.00000
Ni1 Ni 0.19025 0.77883 0.83666 1.00000
Ni2 Ni 0.80975 0.22117 0.16334 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
S1 S 0.40230 0.80824 0.06177 1.00000
S2 S 0.94285 0.45546 0.19608 1.00000
S3 S 0.21551 0.83456 0.58061 1.00000
S4 S 0.05715 0.54454 0.80392 1.00000
S5 S 0.78449 0.16544 0.41939 1.00000
S6 S 0.59770 0.19176 0.93823 1.00000
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