ThH4Ir
Alexandria ALEXAlex-ID: agm005771948 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_224_spg11
ThH3Ir ThH5Ir
2023-07-10 00:18:00.474534
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771948).
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 agm005771948
data_agm005771948
_cell_length_a 4.46792
_cell_length_b 4.51021
_cell_length_c 6.30058
_cell_angle_alpha 90.00000
_cell_angle_beta 101.81701
_cell_angle_gamma 90.00000
_cell_volume 124.27385
_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 0.20285 0.25000 0.27628 1.00000
Th2 Th 0.79715 0.75000 0.72372 1.00000
H1 H 0.27085 0.95493 0.60634 1.00000
H2 H 0.72915 0.45493 0.39366 1.00000
H3 H 0.27085 0.54507 0.60634 1.00000
H4 H 0.72915 0.04507 0.39366 1.00000
H5 H 0.01327 0.75000 0.11870 1.00000
H6 H 0.98673 0.25000 0.88130 1.00000
H7 H 0.50000 0.00000 0.00000 1.00000
H8 H 0.50000 0.50000 0.00000 1.00000
Ir1 Ir 0.32297 0.25000 0.78176 1.00000
Ir2 Ir 0.67703 0.75000 0.21824 1.00000
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