TcMoIr
Alexandria ALEXAlex-ID: agm002102002 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1446_spg9
MoIr Tc3Ir Mo
2021-11-11 10:45:07.126174
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002102002).
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 agm002102002
data_agm002102002
_cell_length_a 4.80780
_cell_length_b 4.84386
_cell_length_c 5.21484
_cell_angle_alpha 117.40027
_cell_angle_beta 90.32260
_cell_angle_gamma 119.52796
_cell_volume 89.46825
_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 0.58343 0.32674 0.73280 1.00000
Tc2 Tc 0.41657 0.67326 0.26720 1.00000
Mo1 Mo 0.74484 0.33060 0.23661 1.00000
Mo2 Mo 0.25516 0.66940 0.76339 1.00000
Ir1 Ir 0.07626 0.99812 0.24735 1.00000
Ir2 Ir 0.92374 0.00188 0.75265 1.00000
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