MgBRu
Alexandria ALEXAlex-ID: agm005684391 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_375_spg70
MgB2 Mg2B4Ru5 Mg
2023-06-16 21:40:56.565612
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684391).
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 agm005684391
data_agm005684391
_cell_length_a 5.73415
_cell_length_b 5.73415
_cell_length_c 6.99509
_cell_angle_alpha 123.56155
_cell_angle_beta 123.56156
_cell_angle_gamma 69.58603
_cell_volume 159.39896
_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
Mg1 Mg 0.87500 0.62500 0.75000 1.00000
Mg2 Mg 0.87500 0.12500 0.75000 1.00000
Mg3 Mg 0.87500 0.12500 0.25000 1.00000
Mg4 Mg 0.37500 0.12500 0.25000 1.00000
B1 B 0.32857 0.32857 0.00000 1.00000
B2 B 0.67143 0.67143 1.00000 1.00000
B3 B 0.42143 0.92143 0.50000 1.00000
B4 B 0.07857 0.57857 0.50000 1.00000
Ru1 Ru 0.11303 0.61303 0.22605 1.00000
Ru2 Ru 0.36303 0.36303 0.72605 1.00000
Ru3 Ru 0.38697 0.88697 0.77395 1.00000
Ru4 Ru 0.63697 0.63697 0.27395 1.00000
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