Ni3(MoIr2)2
Alexandria ALEXAlex-ID: agm005654545 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1067_spg12
Ni2MoIr MoIr3 Ni
2023-06-27 17:41:58.662958
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654545).
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 agm005654545
data_agm005654545
_cell_length_a 3.80673
_cell_length_b 4.65680
_cell_length_c 8.03950
_cell_angle_alpha 72.23311
_cell_angle_beta 76.30511
_cell_angle_gamma 65.87505
_cell_volume 122.83283
_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
Ni1 Ni 0.33104 0.78370 0.55422 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
Ni3 Ni 0.66896 0.21630 0.44578 1.00000
Mo1 Mo 0.33063 0.11377 0.22498 1.00000
Mo2 Mo 0.66937 0.88623 0.77502 1.00000
Ir1 Ir 0.66113 0.56539 0.11235 1.00000
Ir2 Ir 0.00484 0.32881 0.66152 1.00000
Ir3 Ir 0.99516 0.67119 0.33848 1.00000
Ir4 Ir 0.33887 0.43461 0.88765 1.00000
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