Zr5Bi2H
Alexandria ALEXAlex-ID: agm003470525 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_509_spg107
Zr3Bi Zr2Bi ZrH2
2022-03-23 23:11:37.773441
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003470525).
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 agm003470525
data_agm003470525
_cell_length_a 6.42313
_cell_length_b 6.42314
_cell_length_c 6.26263
_cell_angle_alpha 120.86917
_cell_angle_beta 120.86913
_cell_angle_gamma 90.00498
_cell_volume 177.78263
_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 0.75267 0.25452 0.00723 1.00000
Zr2 Zr 0.25442 0.25442 0.00700 1.00000
Zr3 Zr 0.75297 0.75297 0.00764 1.00000
Zr4 Zr 0.25452 0.75267 0.00723 1.00000
Zr5 Zr 0.75167 0.75167 0.50331 1.00000
Bi1 Bi 0.25259 0.75245 0.50500 1.00000
Bi2 Bi 0.75244 0.25259 0.50500 1.00000
H1 H 0.00572 0.00572 0.01159 1.00000
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