Th3Ir8Pt
Alexandria ALEXAlex-ID: agm005998879 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_29_spg160
ThIr3 ThPt3
2023-09-08 03:41:07.046651
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998879).
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 agm005998879
data_agm005998879
_cell_length_a 5.40161
_cell_length_b 5.40161
_cell_length_c 9.38648
_cell_angle_alpha 73.27770
_cell_angle_beta 73.27770
_cell_angle_gamma 59.99998
_cell_volume 223.70716
_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 0.62206 0.62206 0.13382 1.00000
Th2 Th 0.01170 0.01170 0.96490 1.00000
Th3 Th 0.49061 0.49061 0.52815 1.00000
Ir1 Ir 0.56246 0.05773 0.81736 1.00000
Ir2 Ir 0.06051 0.56200 0.31699 1.00000
Ir3 Ir 0.56246 0.56246 0.81736 1.00000
Ir4 Ir 0.06051 0.06051 0.31699 1.00000
Ir5 Ir 0.81054 0.81054 0.56838 1.00000
Ir6 Ir 0.31115 0.31115 0.06656 1.00000
Ir7 Ir 0.05773 0.56246 0.81736 1.00000
Ir8 Ir 0.56200 0.06051 0.31699 1.00000
Pt1 Pt 0.13828 0.13828 0.58515 1.00000
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