Th3IrPd2
Alexandria ALEXAlex-ID: agm005758945 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Th2IrPd ThPd
2023-08-24 03:24:43.741952
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758945).
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 agm005758945
data_agm005758945
_cell_length_a 7.27604
_cell_length_b 7.24148
_cell_length_c 7.22523
_cell_angle_alpha 80.54272
_cell_angle_beta 59.76784
_cell_angle_gamma 70.95255
_cell_volume 310.90661
_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 0.57688 0.24207 0.34199 1.00000
Th2 Th 0.73608 0.76325 1.00000 1.00000
Th3 Th 0.42312 0.75793 0.65801 1.00000
Th4 Th 0.08113 0.75793 0.34199 1.00000
Th5 Th 0.91887 0.24207 0.65801 1.00000
Th6 Th 0.26392 0.23675 0.00000 1.00000
Ir1 Ir 0.33222 1.00000 0.33556 1.00000
Ir2 Ir 0.66778 0.00000 0.66444 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.00000 1.00000
Pd3 Pd 0.83838 0.50000 0.32324 1.00000
Pd4 Pd 0.16162 0.50000 0.67676 1.00000
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