CaNpCuS3
Alexandria ALEXAlex-ID: agm002353262 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_0_spg63
Np3CuS6 CaS Cu
2019-03-03 10:28:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002353262).
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 agm002353262
data_agm002353262
_cell_length_a 3.87115
_cell_length_b 6.59052
_cell_length_c 10.36652
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.09353
_cell_volume 252.79705
_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 0.00000 0.00000 0.50000 1.00000
Np2 Np 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.24636 0.49194 0.25000 1.00000
Ca2 Ca 0.75364 0.50806 0.75000 1.00000
S1 S 0.35849 0.71732 0.92086 1.00000
S2 S 0.91681 0.83239 0.25000 1.00000
S3 S 0.64151 0.28268 0.42086 1.00000
S4 S 0.64151 0.28268 0.07914 1.00000
S5 S 0.35849 0.71732 0.57914 1.00000
S6 S 0.08319 0.16761 0.75000 1.00000
Cu1 Cu 0.47555 0.95354 0.75000 1.00000
Cu2 Cu 0.52445 0.04646 0.25000 1.00000
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