Zr2Nb3Si4
Alexandria ALEXAlex-ID: agm005679252 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_99_spg14
Zr2Nb3Si4
2023-06-28 09:14:45.873188
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679252).
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 agm005679252
data_agm005679252
_cell_length_a 6.74355
_cell_length_b 6.90211
_cell_length_c 6.89934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.17557
_cell_volume 303.31088
_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 0.56308 0.18953 0.32892 1.00000
Zr2 Zr 0.93692 0.81047 0.82892 1.00000
Zr3 Zr 0.43692 0.81047 0.67108 1.00000
Zr4 Zr 0.06308 0.18953 0.17108 1.00000
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
Nb3 Nb 0.74631 0.25107 0.82341 1.00000
Nb4 Nb 0.75369 0.74893 0.32341 1.00000
Nb5 Nb 0.25369 0.74893 0.17659 1.00000
Nb6 Nb 0.24631 0.25107 0.67659 1.00000
Si1 Si 0.85657 0.07623 0.53462 1.00000
Si2 Si 0.64343 0.92377 0.03462 1.00000
Si3 Si 0.14343 0.92377 0.46538 1.00000
Si4 Si 0.35657 0.07623 0.96538 1.00000
Si5 Si 0.87103 0.49077 0.12598 1.00000
Si6 Si 0.62897 0.50923 0.62598 1.00000
Si7 Si 0.12897 0.50923 0.87402 1.00000
Si8 Si 0.37103 0.49077 0.37402 1.00000
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