Nd6IrOs2Br3
Alexandria ALEXAlex-ID: agm004597396 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Nd7Ir3 Nd2Os2Br Nd5Os2 Nd3IrBr3
2022-06-26 11:24:34.381327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004597396).
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 agm004597396
data_agm004597396
_cell_length_a 7.17074
_cell_length_b 7.17074
_cell_length_c 8.17312
_cell_angle_alpha 98.41835
_cell_angle_beta 98.41835
_cell_angle_gamma 120.00709
_cell_volume 347.97482
_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 0.93447 0.59685 0.80344 1.00000
Nd2 Nd 0.72783 0.72783 0.19651 1.00000
Nd3 Nd 0.06553 0.40315 0.19656 1.00000
Nd4 Nd 0.59685 0.93447 0.80344 1.00000
Nd5 Nd 0.27217 0.27217 0.80349 1.00000
Nd6 Nd 0.40315 0.06553 0.19656 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.33342 0.66658 0.00000 1.00000
Os2 Os 0.66658 0.33342 0.00000 1.00000
Br1 Br 0.16826 0.83174 0.50000 1.00000
Br2 Br 0.83174 0.16826 0.50000 1.00000
Br3 Br 0.50000 0.50000 0.50000 1.00000
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