ThIrI
Alexandria ALEXAlex-ID: agm003600524 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_691_spg6
ThIr2 ThIr ThI4
2022-03-07 08:01:40.995630
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003600524).
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 agm003600524
data_agm003600524
_cell_length_a 4.06351
_cell_length_b 4.18494
_cell_length_c 11.94112
_cell_angle_alpha 89.99175
_cell_angle_beta 109.09641
_cell_angle_gamma 90.00390
_cell_volume 191.89024
_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 0.67483 0.07236 0.40514 1.00000
Th2 Th 0.96142 0.57256 0.18320 1.00000
Ir1 Ir 0.42689 0.07250 0.14712 1.00000
Ir2 Ir 0.20938 0.57230 0.44121 1.00000
I1 I 0.39907 0.07219 0.63842 1.00000
I2 I 0.23708 0.57179 0.94991 1.00000
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