Zr3Bi3Sb
Alexandria ALEXAlex-ID: agm003545662 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_302_spg12
ZrBi2 ZrBi ZrSb
2022-04-04 12:49:10.485823
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545662).
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 agm003545662
data_agm003545662
_cell_length_a 6.98802
_cell_length_b 6.98802
_cell_length_c 8.17935
_cell_angle_alpha 88.88191
_cell_angle_beta 88.88191
_cell_angle_gamma 105.98122
_cell_volume 383.77896
_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 0.97022 0.97022 0.20530 1.00000
Zr2 Zr 0.83479 0.52074 0.67845 1.00000
Zr3 Zr 0.52074 0.83479 0.67845 1.00000
Zr4 Zr 0.16521 0.47926 0.32155 1.00000
Zr5 Zr 0.47926 0.16521 0.32155 1.00000
Zr6 Zr 0.02978 0.02978 0.79470 1.00000
Bi1 Bi 0.62484 0.62484 0.35043 1.00000
Bi2 Bi 0.15807 0.84193 0.50000 1.00000
Bi3 Bi 0.84193 0.15807 0.50000 1.00000
Bi4 Bi 0.24316 0.75684 0.00000 1.00000
Bi5 Bi 0.75684 0.24316 0.00000 1.00000
Bi6 Bi 0.37516 0.37516 0.64957 1.00000
Sb1 Sb 0.72377 0.72377 0.95697 1.00000
Sb2 Sb 0.27623 0.27623 0.04303 1.00000
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