Mo3H2Ru3
Alexandria ALEXAlex-ID: agm006325135 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_13_spg12
MoHRu Mo MoRu3
2024-02-23 23:46:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006325135).
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 agm006325135
data_agm006325135
_cell_length_a 2.80257
_cell_length_b 4.87944
_cell_length_c 6.98647
_cell_angle_alpha 96.82473
_cell_angle_beta 101.61275
_cell_angle_gamma 89.93732
_cell_volume 92.89536
_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 0.84160 0.61624 0.68192 1.00000
Mo2 Mo 0.15840 0.38376 0.31808 1.00000
Mo3 Mo 0.00000 0.00000 0.00000 1.00000
H1 H 0.75046 0.24686 0.50321 1.00000
H2 H 0.24954 0.75314 0.49679 1.00000
Ru1 Ru 0.33415 0.11206 0.66755 1.00000
Ru2 Ru 0.50000 0.50000 0.00000 1.00000
Ru3 Ru 0.66585 0.88794 0.33245 1.00000
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