Nd8CuS3Br4
Alexandria ALEXAlex-ID: agm004714833 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
NdCu Nd6CuS5 Nd2SBr2 Nd
2023-02-05 11:08:20.327120
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714833).
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 agm004714833
data_agm004714833
_cell_length_a 8.21629
_cell_length_b 8.75739
_cell_length_c 8.21668
_cell_angle_alpha 117.98031
_cell_angle_beta 119.99843
_cell_angle_gamma 90.00000
_cell_volume 430.37419
_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
Nd1 Nd 0.23558 0.70440 0.96884 1.00000
Nd2 Nd 0.23556 0.70440 0.47113 1.00000
Nd3 Nd 0.26712 0.30134 0.53424 1.00000
Nd4 Nd 0.73326 0.70440 0.96884 1.00000
Nd5 Nd 0.26674 0.29560 0.03116 1.00000
Nd6 Nd 0.73288 0.69866 0.46576 1.00000
Nd7 Nd 0.76444 0.29560 0.52887 1.00000
Nd8 Nd 0.76442 0.29560 0.03116 1.00000
Cu1 Cu 0.00000 0.50000 0.00000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.00000 0.50000 0.50000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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