ThH7Ir2
Alexandria ALEXAlex-ID: agm006201745 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1039_spg65
ThH6Ir Ir H2
2023-11-20 04:43:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201745).
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 agm006201745
data_agm006201745
_cell_length_a 5.22044
_cell_length_b 4.30354
_cell_length_c 4.62025
_cell_angle_alpha 90.69870
_cell_angle_beta 65.46488
_cell_angle_gamma 83.97303
_cell_volume 93.72711
_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
H1 H 0.68593 0.09010 0.43515 1.00000
H2 H 0.21625 0.96703 0.41681 1.00000
H3 H 0.52359 0.63960 0.04291 1.00000
H4 H 0.51662 0.64940 0.51019 1.00000
H5 H 0.96880 0.56500 0.29976 1.00000
H6 H 0.96448 0.55826 0.76172 1.00000
H7 H 0.67930 0.07475 0.92875 1.00000
Ir1 Ir 0.59034 0.35145 0.73461 1.00000
Ir2 Ir 0.23641 0.55788 0.40511 1.00000
Th1 Th 0.11828 0.04654 0.96499 1.00000
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