Ba3(CaBi2)2
Alexandria ALEXAlex-ID: agm005687834 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_37_spg12
Ba2Ca3Bi4 Ba5Bi4
2023-06-26 18:30:25.680755
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687834).
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 agm005687834
data_agm005687834
_cell_length_a 5.36926
_cell_length_b 7.94477
_cell_length_c 9.61988
_cell_angle_alpha 107.88683
_cell_angle_beta 106.20263
_cell_angle_gamma 89.99976
_cell_volume 373.36189
_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 0.13715 0.57058 0.27427 1.00000
Ba2 Ba 0.86285 0.42942 0.72573 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.66956 0.00344 0.33922 1.00000
Ca2 Ca 0.33044 0.99656 0.66078 1.00000
Bi1 Bi 0.49743 0.69402 0.99499 1.00000
Bi2 Bi 0.21461 0.21844 0.42928 1.00000
Bi3 Bi 0.50257 0.30598 0.00501 1.00000
Bi4 Bi 0.78539 0.78156 0.57072 1.00000
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