PrH7Ir2
Alexandria ALEXAlex-ID: agm006201709 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_328_spg2
PrH6Ir Ir H2
2023-12-01 16:55:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201709).
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 agm006201709
data_agm006201709
_cell_length_a 9.87093
_cell_length_b 3.72388
_cell_length_c 11.25101
_cell_angle_alpha 34.15787
_cell_angle_beta 23.33816
_cell_angle_gamma 41.06159
_cell_volume 91.95942
_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
Pr1 Pr 0.80158 0.96715 0.18201 1.00000
H1 H 0.45435 0.25796 0.54333 1.00000
H2 H 0.22233 0.17587 0.16195 1.00000
H3 H 0.82491 0.88588 0.39567 1.00000
H4 H 0.15417 0.01043 0.68246 1.00000
H5 H 0.55367 0.06025 0.14289 1.00000
H6 H 0.53159 0.05832 0.76138 1.00000
H7 H 0.87357 0.96643 0.72445 1.00000
Ir1 Ir 0.88320 0.49038 0.70702 1.00000
Ir2 Ir 0.20061 0.62735 0.19884 1.00000
Get direct link