Tc2Ir3
Alexandria ALEXAlex-ID: agm005508219 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_55_spg43
TcIr2 TcIr
2023-03-20 13:15:13.274412
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508219).
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
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# CIF generated by HEAS from Alexandria entry agm005508219
data_agm005508219
_cell_length_a 8.12105
_cell_length_b 7.08062
_cell_length_c 5.21198
_cell_angle_alpha 81.15530
_cell_angle_beta 59.48740
_cell_angle_gamma 39.35730
_cell_volume 147.26386
_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 0.90113 0.19103 0.54280 1.00000
Tc2 Tc 0.36504 0.54280 0.19103 1.00000
Tc3 Tc 0.05897 0.34887 0.88496 1.00000
Tc4 Tc 0.70720 0.88496 0.34887 1.00000
Ir1 Ir 0.46864 0.73248 0.45817 1.00000
Ir2 Ir 0.34071 0.45817 0.73248 1.00000
Ir3 Ir 0.51752 0.78136 0.90929 1.00000
Ir4 Ir 0.79183 0.90929 0.78136 1.00000
Ir5 Ir 0.92448 0.07552 0.07552 1.00000
Ir6 Ir 0.17448 0.32552 0.32552 1.00000
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