Ba6CdSi2
Alexandria ALEXAlex-ID: agm005695366 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_160_spg71
Ba2Cd Ba2Si
2023-07-09 13:56:01.125396
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695366).
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 agm005695366
data_agm005695366
_cell_length_a 10.03532
_cell_length_b 10.03532
_cell_length_c 10.03532
_cell_angle_alpha 107.45338
_cell_angle_beta 111.13410
_cell_angle_gamma 109.84754
_cell_volume 777.16455
_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 0.46805 0.28766 0.18039 1.00000
Ba2 Ba 0.53195 0.71234 0.81961 1.00000
Ba3 Ba 0.89274 0.71234 0.18039 1.00000
Ba4 Ba 0.10726 0.28766 0.81961 1.00000
Ba5 Ba 0.20873 0.77190 0.98063 1.00000
Ba6 Ba 0.79127 0.22810 0.01937 1.00000
Ba7 Ba 0.79127 0.77190 0.56317 1.00000
Ba8 Ba 0.20873 0.22810 0.43683 1.00000
Ba9 Ba 0.30787 0.98905 0.68118 1.00000
Ba10 Ba 0.69213 0.01095 0.31882 1.00000
Ba11 Ba 0.69213 0.37331 0.68118 1.00000
Ba12 Ba 0.30787 0.62669 0.31882 1.00000
Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.39777 0.89777 1.00000
Si2 Si 0.50000 0.60223 0.10223 1.00000
Si3 Si 0.38896 1.00000 0.38896 1.00000
Si4 Si 0.61104 0.00000 0.61104 1.00000
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