NaCe2NiS4
Alexandria ALEXAlex-ID: agm024882760 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_128_spg63
Ce2NiS3 Na19Ce11S30 CeNiS2
2024-11-08 00:23:53.591539
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024882760).
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 agm024882760
data_agm024882760
_cell_length_a 7.00440
_cell_length_b 7.00440
_cell_length_c 13.59551
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 147.22847
_cell_volume 361.05037
_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
Na1 Na 0.89279 0.10721 0.25000 1.00000
Na2 Na 0.10721 0.89279 0.75000 1.00000
Ce1 Ce 0.63515 0.36485 0.06395 1.00000
Ce2 Ce 0.36485 0.63515 0.56395 1.00000
Ce3 Ce 0.36485 0.63515 0.93605 1.00000
Ce4 Ce 0.63515 0.36485 0.43605 1.00000
Ni1 Ni 0.16210 0.83790 0.25000 1.00000
Ni2 Ni 0.83790 0.16210 0.75000 1.00000
S1 S 0.73210 0.26790 0.62022 1.00000
S2 S 0.26790 0.73210 0.12022 1.00000
S3 S 0.26790 0.73210 0.37978 1.00000
S4 S 0.73210 0.26790 0.87978 1.00000
S5 S 0.00000 0.00000 0.00000 1.00000
S6 S 0.00000 0.00000 0.50000 1.00000
S7 S 0.56680 0.43320 0.25000 1.00000
S8 S 0.43320 0.56680 0.75000 1.00000
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