BaZrSi2
Alexandria ALEXAlex-ID: agm004366013 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6999_spg12
ZrSi BaSi
2023-03-03 23:41:52.150291
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004366013).
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 agm004366013
data_agm004366013
_cell_length_a 4.97440
_cell_length_b 4.97440
_cell_length_c 9.32287
_cell_angle_alpha 45.50792
_cell_angle_beta 45.50792
_cell_angle_gamma 44.71518
_cell_volume 105.91046
_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
Ba1 Ba 0.62502 0.62502 0.75001 1.00000
Si1 Si 0.00285 0.00285 0.14109 1.00000
Si2 Si 0.24716 0.24716 0.35887 1.00000
Zr1 Zr 0.62497 0.62497 0.25003 1.00000
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