Nd8H(IrI)3
Alexandria ALEXAlex-ID: agm004693232 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_25_spg166
Nd3IrI3 Nd2IrI NdHI Nd5Ir2
2023-02-08 13:02:49.392172
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004693232).
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 agm004693232
data_agm004693232
_cell_length_a 8.33419
_cell_length_b 8.32911
_cell_length_c 9.30432
_cell_angle_alpha 116.55550
_cell_angle_beta 90.01419
_cell_angle_gamma 120.00653
_cell_volume 478.95825
_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 0.27048 0.54110 0.31160 1.00000
Nd2 Nd 0.72952 0.45890 0.68840 1.00000
Nd3 Nd 0.77015 0.54020 0.31322 1.00000
Nd4 Nd 0.22985 0.45980 0.68678 1.00000
Nd5 Nd 0.76923 0.04344 0.31239 1.00000
Nd6 Nd 0.23077 0.95656 0.68761 1.00000
Nd7 Nd 0.27431 0.04340 0.31249 1.00000
Nd8 Nd 0.72569 0.95660 0.68751 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.00000 0.50000 0.00000 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
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