H7Ir2I
Alexandria ALEXAlex-ID: agm006201545 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_833_spg2
H9I IrI3 Ir
2023-11-19 23:50:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201545).
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
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# CIF generated by HEAS from Alexandria entry agm006201545
data_agm006201545
_cell_length_a 4.69345
_cell_length_b 12.73381
_cell_length_c 3.50393
_cell_angle_alpha 128.91358
_cell_angle_beta 43.13890
_cell_angle_gamma 131.81143
_cell_volume 102.51971
_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
I1 I 0.00000 0.00000 0.00000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.12253 0.69487 0.31876 1.00000
H3 H 0.69252 0.46765 0.52454 1.00000
H4 H 0.30748 0.53235 0.47546 1.00000
H5 H 0.59654 0.70723 0.21436 1.00000
H6 H 0.40346 0.29277 0.78564 1.00000
H7 H 0.87747 0.30513 0.68124 1.00000
Ir1 Ir 0.61308 0.69609 0.66928 1.00000
Ir2 Ir 0.38692 0.30391 0.33072 1.00000
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