Mo2Ir
Alexandria ALEXAlex-ID: agm005456526 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2455_spg12
MoIr Mo
2023-03-21 14:55:20.341422
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005456526).
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 agm005456526
data_agm005456526
_cell_length_a 5.38030
_cell_length_b 5.38030
_cell_length_c 6.67889
_cell_angle_alpha 76.73294
_cell_angle_beta 76.73294
_cell_angle_gamma 29.40802
_cell_volume 92.22338
_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
Mo1 Mo 0.36843 0.36843 0.52363 1.00000
Mo2 Mo 0.68942 0.68942 0.86396 1.00000
Mo3 Mo 0.31058 0.31058 0.13604 1.00000
Mo4 Mo 0.63157 0.63157 0.47637 1.00000
Ir1 Ir 0.97102 0.97102 0.80608 1.00000
Ir2 Ir 0.02898 0.02898 0.19392 1.00000
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