ThCd(H4Ir)2
Alexandria ALEXAlex-ID: agm004875698 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_727_spg12
ThH6Ir Cd2H4Ir Ir
2023-01-01 22:27:21.563006
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875698).
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 agm004875698
data_agm004875698
_cell_length_a 4.57723
_cell_length_b 5.11411
_cell_length_c 6.15542
_cell_angle_alpha 65.05866
_cell_angle_beta 68.17305
_cell_angle_gamma 63.41596
_cell_volume 113.82093
_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
Th1 Th 0.50000 0.50000 0.50000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
H1 H 0.95957 0.41860 0.66226 1.00000
H2 H 0.56484 0.79636 0.07397 1.00000
H3 H 0.04043 0.58140 0.33774 1.00000
H4 H 0.43516 0.20364 0.92603 1.00000
H5 H 0.51433 0.11320 0.33059 1.00000
H6 H 0.48567 0.88680 0.66941 1.00000
H7 H 0.04188 0.11320 0.33059 1.00000
H8 H 0.95812 0.88680 0.66941 1.00000
Ir1 Ir 0.24722 0.35749 0.14807 1.00000
Ir2 Ir 0.75278 0.64251 0.85193 1.00000
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