Th3IrRh2
Alexandria ALEXAlex-ID: agm005758956 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
Th3IrRh2
2023-08-24 14:11:48.690763
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758956).
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 agm005758956
data_agm005758956
_cell_length_a 5.81627
_cell_length_b 8.22523
_cell_length_c 12.34421
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99874
_cell_volume 590.54849
_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 0.24988 0.62318 0.58256 1.00000
Th2 Th 0.24988 0.12318 0.91744 1.00000
Th3 Th 0.25001 0.62407 0.91691 1.00000
Th4 Th 0.25001 0.12407 0.58309 1.00000
Th5 Th 0.25009 0.62371 0.25052 1.00000
Th6 Th 0.25009 0.12371 0.24948 1.00000
Th7 Th 0.74991 0.87629 0.75052 1.00000
Th8 Th 0.74991 0.37629 0.74948 1.00000
Th9 Th 0.74999 0.87593 0.41691 1.00000
Th10 Th 0.74999 0.37593 0.08309 1.00000
Th11 Th 0.75012 0.87682 0.08256 1.00000
Th12 Th 0.75012 0.37682 0.41744 1.00000
Ir1 Ir 0.25009 0.87238 0.08331 1.00000
Ir2 Ir 0.25009 0.37238 0.41669 1.00000
Ir3 Ir 0.74991 0.62762 0.58331 1.00000
Ir4 Ir 0.74991 0.12762 0.91669 1.00000
Rh1 Rh 0.24993 0.87383 0.75021 1.00000
Rh2 Rh 0.24993 0.37383 0.74979 1.00000
Rh3 Rh 0.24999 0.87538 0.41655 1.00000
Rh4 Rh 0.24999 0.37538 0.08345 1.00000
Rh5 Rh 0.75001 0.62462 0.91655 1.00000
Rh6 Rh 0.75001 0.12462 0.58345 1.00000
Rh7 Rh 0.75007 0.62617 0.25021 1.00000
Rh8 Rh 0.75007 0.12617 0.24979 1.00000
