Nd8Ir3SBr4
Alexandria ALEXAlex-ID: agm004714975 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
Nd7Ir3 Nd2IrBr Nd2SBr2 NdS
2023-02-05 18:02:03.266684
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714975).
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 agm004714975
data_agm004714975
_cell_length_a 8.40264
_cell_length_b 9.08059
_cell_length_c 8.40262
_cell_angle_alpha 117.56405
_cell_angle_beta 120.00006
_cell_angle_gamma 90.00000
_cell_volume 469.32645
_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 0.23874 0.69723 0.95850 1.00000
Nd2 Nd 0.23878 0.69725 0.47755 1.00000
Nd3 Nd 0.26848 0.30547 0.53697 1.00000
Nd4 Nd 0.71976 0.69723 0.95850 1.00000
Nd5 Nd 0.28024 0.30277 0.04150 1.00000
Nd6 Nd 0.73152 0.69453 0.46303 1.00000
Nd7 Nd 0.76122 0.30275 0.52245 1.00000
Nd8 Nd 0.76126 0.30277 0.04150 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
S1 S 0.00000 0.50000 0.00000 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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