NbH6IrPd
Alexandria ALEXAlex-ID: agm007019592 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_123_spg74
H4Pd NbH2 NbIr3 H2
2024-03-15 22:32:18.184087
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019592).
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 agm007019592
data_agm007019592
_cell_length_a 6.38030
_cell_length_b 6.38030
_cell_length_c 5.63996
_cell_angle_alpha 77.52931
_cell_angle_beta 77.52931
_cell_angle_gamma 48.70119
_cell_volume 167.57237
_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
Nb1 Nb 0.02376 0.02376 0.74121 1.00000
Nb2 Nb 0.97624 0.97624 0.25879 1.00000
H1 H 0.41008 0.41008 0.79607 1.00000
H2 H 0.80922 0.80922 0.28049 1.00000
H3 H 0.34180 0.85583 0.93523 1.00000
H4 H 0.86701 0.33323 0.45526 1.00000
H5 H 0.85583 0.34180 0.93523 1.00000
H6 H 0.33323 0.86701 0.45526 1.00000
H7 H 0.58992 0.58992 0.20393 1.00000
H8 H 0.19078 0.19078 0.71951 1.00000
H9 H 0.65820 0.14417 0.06477 1.00000
H10 H 0.13299 0.66677 0.54474 1.00000
H11 H 0.14417 0.65820 0.06477 1.00000
H12 H 0.66677 0.13299 0.54474 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Ir2 Ir 0.50000 0.50000 0.00000 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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