Nb8H4Ir
Alexandria ALEXAlex-ID: agm097479840 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1497_spg8
NbH Nb3H2 Nb3Ir
2025-06-15 15:43:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097479840).
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 agm097479840
data_agm097479840
_cell_length_a 2.91191
_cell_length_b 8.34348
_cell_length_c 8.19177
_cell_angle_alpha 59.54850
_cell_angle_beta 89.53519
_cell_angle_gamma 89.15959
_cell_volume 171.55093
_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 0.78735 0.00279 0.32539 1.00000
Nb2 Nb 0.75478 0.66915 0.98750 1.00000
Nb3 Nb 0.45144 0.67151 0.65336 1.00000
Nb4 Nb 0.79591 0.33739 0.66495 1.00000
Nb5 Nb 0.10923 0.69383 0.30521 1.00000
Nb6 Nb 0.44219 0.33230 0.32120 1.00000
Nb7 Nb 0.10718 0.32406 0.98998 1.00000
Nb8 Nb 0.12594 0.99281 0.66947 1.00000
H1 H 0.24657 0.84097 0.96221 1.00000
H2 H 0.25921 0.49891 0.06270 1.00000
H3 H 0.29956 0.44375 0.48147 1.00000
H4 H 0.62641 0.16772 0.57846 1.00000
Ir1 Ir 0.49422 0.02480 0.99812 1.00000
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