TcMoIr
Alexandria ALEXAlex-ID: agm002102000 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2904_spg8
MoIr Tc3Ir Mo
2021-11-11 10:46:45.463155
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002102000).
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 agm002102000
data_agm002102000
_cell_length_a 5.52556
_cell_length_b 3.89942
_cell_length_c 8.78845
_cell_angle_alpha 90.00000
_cell_angle_beta 108.61977
_cell_angle_gamma 90.00000
_cell_volume 179.44887
_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 0.66407 0.00000 0.32863 1.00000
Tc2 Tc 0.33593 0.00000 0.67137 1.00000
Tc3 Tc 0.66407 0.50000 0.82863 1.00000
Tc4 Tc 0.33593 0.50000 0.17137 1.00000
Mo1 Mo 0.50000 0.50000 0.50000 1.00000
Mo2 Mo 0.50000 0.00000 0.00000 1.00000
Mo3 Mo 0.00000 0.00000 0.00000 1.00000
Mo4 Mo 0.00000 0.50000 0.50000 1.00000
Ir1 Ir 0.16556 0.00000 0.33328 1.00000
Ir2 Ir 0.83444 0.00000 0.66672 1.00000
Ir3 Ir 0.16556 0.50000 0.83328 1.00000
Ir4 Ir 0.83444 0.50000 0.16672 1.00000
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