Tc3(IrRu2)2
Alexandria ALEXAlex-ID: agm005686080 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_842_spg2
TcRu3 TcIr Ru
2023-06-30 22:08:26.468743
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686080).
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 agm005686080
data_agm005686080
_cell_length_a 4.75704
_cell_length_b 8.47146
_cell_length_c 7.00347
_cell_angle_alpha 71.34729
_cell_angle_beta 90.02831
_cell_angle_gamma 73.69666
_cell_volume 255.38802
_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
Tc1 Tc 0.11205 0.94372 0.69426 1.00000
Tc2 Tc 0.44402 0.27712 0.02994 1.00000
Tc3 Tc 0.88795 0.05628 0.30574 1.00000
Tc4 Tc 0.55598 0.72288 0.97006 1.00000
Tc5 Tc 0.22248 0.38805 0.64120 1.00000
Tc6 Tc 0.77752 0.61195 0.35880 1.00000
Ir1 Ir 0.22070 0.72322 0.47261 1.00000
Ir2 Ir 0.33148 0.50165 0.24774 1.00000
Ir3 Ir 0.77930 0.27678 0.52739 1.00000
Ir4 Ir 0.66852 0.49835 0.75226 1.00000
Ru1 Ru 0.55609 0.05270 0.80842 1.00000
Ru2 Ru 0.00007 0.16666 0.91657 1.00000
Ru3 Ru 0.44391 0.94730 0.19158 1.00000
Ru4 Ru 0.99993 0.83334 0.08343 1.00000
Ru5 Ru 0.66623 0.83547 0.58147 1.00000
Ru6 Ru 0.89052 0.38705 0.13970 1.00000
Ru7 Ru 0.33377 0.16453 0.41853 1.00000
Ru8 Ru 0.10948 0.61295 0.86030 1.00000
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