Ca5ZrBi5
Alexandria ALEXAlex-ID: agm003674345 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_0_spg12
Ca16Bi11 Ca11Bi10 ZrBi
2022-04-09 10:15:53.585485
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003674345).
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 agm003674345
data_agm003674345
_cell_length_a 6.32875
_cell_length_b 8.13011
_cell_length_c 8.73866
_cell_angle_alpha 106.11849
_cell_angle_beta 90.00000
_cell_angle_gamma 112.90577
_cell_volume 394.91944
_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
Ca1 Ca 0.68395 0.36790 0.32277 1.00000
Ca2 Ca 0.67523 0.35046 0.85135 1.00000
Ca3 Ca 0.00000 0.00000 0.50000 1.00000
Ca4 Ca 0.32477 0.64954 0.14865 1.00000
Ca5 Ca 0.31605 0.63210 0.67723 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.85034 0.70067 0.16712 1.00000
Bi2 Bi 0.84314 0.68628 0.67807 1.00000
Bi3 Bi 0.50000 0.00000 0.00000 1.00000
Bi4 Bi 0.15686 0.31372 0.32193 1.00000
Bi5 Bi 0.14966 0.29933 0.83288 1.00000
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