Zr(BRu)2
Alexandria ALEXAlex-ID: agm002199839 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_172_spg15
ZrB2 Ru
2018-10-12 20:26:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199839).
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 agm002199839
data_agm002199839
_cell_length_a 5.51447
_cell_length_b 5.52010
_cell_length_c 6.17030
_cell_angle_alpha 115.46931
_cell_angle_beta 115.53449
_cell_angle_gamma 101.87257
_cell_volume 134.22290
_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
Ru1 Ru 0.64730 0.11477 0.21540 1.00000
Ru2 Ru 0.88615 0.35478 0.78602 1.00000
Ru3 Ru 0.36384 0.39525 0.71399 1.00000
Ru4 Ru 0.60272 0.63522 0.28460 1.00000
B1 B 0.96325 0.03618 0.50186 1.00000
B2 B 0.56299 0.43641 0.49961 1.00000
B3 B 0.68699 0.31357 0.00037 1.00000
B4 B 0.28677 0.71385 0.99819 1.00000
Zr1 Zr 0.25213 0.74689 0.50035 1.00000
Zr2 Zr 0.99786 0.00310 0.99960 1.00000
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