Zr3Be3Si2
Alexandria ALEXAlex-ID: agm005579986 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_10_spg63
Zr3(BeSi)2 Zr2Be17 ZrBeSi
2023-06-05 12:19:17.211137
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005579986).
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 agm005579986
data_agm005579986
_cell_length_a 3.68677
_cell_length_b 5.20770
_cell_length_c 13.63183
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.73054
_cell_volume 244.78030
_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
Zr1 Zr 0.86175 0.72351 0.40760 1.00000
Zr2 Zr 0.13825 0.27649 0.90760 1.00000
Zr3 Zr 0.86175 0.72351 0.09240 1.00000
Zr4 Zr 0.13825 0.27649 0.59240 1.00000
Zr5 Zr 0.56602 0.13205 0.25000 1.00000
Zr6 Zr 0.43398 0.86795 0.75000 1.00000
Be1 Be 0.57128 0.14256 0.44629 1.00000
Be2 Be 0.42872 0.85744 0.94629 1.00000
Be3 Be 0.57128 0.14256 0.05371 1.00000
Be4 Be 0.42872 0.85744 0.55371 1.00000
Be5 Be 0.29032 0.58063 0.25000 1.00000
Be6 Be 0.70968 0.41937 0.75000 1.00000
Si1 Si 0.84806 0.69611 0.88390 1.00000
Si2 Si 0.15194 0.30389 0.38390 1.00000
Si3 Si 0.84806 0.69611 0.61610 1.00000
Si4 Si 0.15194 0.30389 0.11610 1.00000
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