MoIr5RuW2
Alexandria ALEXAlex-ID: agm005176044 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_275_spg140
Ir3Ru3W2 Ir2W MoIr MoIr2
2023-01-16 08:45:28.664354
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176044).
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 agm005176044
data_agm005176044
_cell_length_a 7.43032
_cell_length_b 7.43032
_cell_length_c 7.50574
_cell_angle_alpha 119.66818
_cell_angle_beta 119.66818
_cell_angle_gamma 90.00000
_cell_volume 295.93224
_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 0.25000 0.25000 0.50000 1.00000
Mo2 Mo 0.75000 0.75000 0.50000 1.00000
Ir1 Ir 0.93331 0.43331 0.26251 1.00000
Ir2 Ir 0.67080 0.17080 0.73749 1.00000
Ir3 Ir 0.06669 0.56669 0.73749 1.00000
Ir4 Ir 0.17080 0.06669 0.73749 1.00000
Ir5 Ir 0.56669 0.67080 0.73749 1.00000
Ir6 Ir 0.82920 0.93331 0.26251 1.00000
Ir7 Ir 0.43331 0.32920 0.26251 1.00000
Ir8 Ir 0.32920 0.82920 0.26251 1.00000
Ir9 Ir 0.50000 0.50000 0.00000 1.00000
Ir10 Ir 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.25000 0.75000 0.50000 1.00000
Ru2 Ru 0.75000 0.25000 0.50000 1.00000
W1 W 0.11308 0.38692 0.00000 1.00000
W2 W 0.61308 0.11308 1.00000 1.00000
W3 W 0.38692 0.88692 0.00000 1.00000
W4 W 0.88692 0.61308 0.00000 1.00000
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