NaCe(CuS2)2
Alexandria ALEXAlex-ID: agm004787993 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_368_spg23
NaCeCuS3 CuS
2023-02-07 15:52:29.115873
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004787993).
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
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# CIF generated by HEAS from Alexandria entry agm004787993
data_agm004787993
_cell_length_a 6.53592
_cell_length_b 5.88601
_cell_length_c 5.88601
_cell_angle_alpha 67.46044
_cell_angle_beta 56.27494
_cell_angle_gamma 56.27494
_cell_volume 155.71209
_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 0.00000 0.00000 0.00000 1.00000
Ce1 Ce 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.24997 0.25003 0.25003 1.00000
Cu2 Cu 0.75003 0.74997 0.74997 1.00000
S1 S 0.47574 0.98320 0.52408 1.00000
S2 S 0.98301 0.01680 0.47592 1.00000
S3 S 0.01699 0.52408 0.98320 1.00000
S4 S 0.52426 0.47592 0.01680 1.00000
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