Mo2HRu6
Alexandria ALEXAlex-ID: agm095039725 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1181_spg71
MoHRu3 MoRu3
2025-05-28 06:16:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095039725).
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
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# CIF generated by HEAS from Alexandria entry agm095039725
data_agm095039725
_cell_length_a 8.28288
_cell_length_b 8.28288
_cell_length_c 3.90935
_cell_angle_alpha 76.28583
_cell_angle_beta 103.71417
_cell_angle_gamma 152.71952
_cell_volume 119.21681
_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 0.43839 0.58791 0.16444 1.00000
Mo2 Mo 0.58791 0.43839 0.83556 1.00000
H1 H 0.79319 0.79319 0.50000 1.00000
Ru1 Ru 0.20720 0.83578 0.93198 1.00000
Ru2 Ru 0.83578 0.20720 0.06802 1.00000
Ru3 Ru 0.10891 0.97126 0.30425 1.00000
Ru4 Ru 0.97126 0.10891 0.69575 1.00000
Ru5 Ru 0.34216 0.71795 0.55889 1.00000
Ru6 Ru 0.71795 0.34216 0.44111 1.00000
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