Ba8CuSi16
Alexandria ALEXAlex-ID: agm005275975 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB8C16_26_spg1
Ba4Cu2Si21 BaSi2 Ba2CuSi3
2023-05-10 16:09:19.774350
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005275975).
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 agm005275975
data_agm005275975
_cell_length_a 6.64850
_cell_length_b 9.66063
_cell_length_c 11.52528
_cell_angle_alpha 87.32267
_cell_angle_beta 87.96262
_cell_angle_gamma 84.60122
_cell_volume 735.80366
_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 0.75056 0.99941 0.65076 1.00000
Ba2 Ba 0.25001 0.50986 0.19404 1.00000
Ba3 Ba 0.29270 0.97890 0.32242 1.00000
Ba4 Ba 0.66908 0.47020 0.81099 1.00000
Ba5 Ba 0.78288 0.84473 0.08067 1.00000
Ba6 Ba 0.18662 0.63605 0.58817 1.00000
Ba7 Ba 0.26841 0.17112 0.91834 1.00000
Ba8 Ba 0.73201 0.34724 0.41776 1.00000
Cu1 Cu 0.77987 0.04676 0.30216 1.00000
Si1 Si 0.74781 0.40585 0.10988 1.00000
Si2 Si 0.23101 0.09652 0.58889 1.00000
Si3 Si 0.21540 0.64173 0.91100 1.00000
Si4 Si 0.84598 0.82195 0.38203 1.00000
Si5 Si 0.76804 0.19571 0.99003 1.00000
Si6 Si 0.22950 0.31036 0.46382 1.00000
Si7 Si 0.28853 0.82785 0.03493 1.00000
Si8 Si 0.67874 0.68090 0.52724 1.00000
Si9 Si 0.95399 0.19484 0.16481 1.00000
Si10 Si 0.03601 0.30474 0.64779 1.00000
Si11 Si 0.47665 0.80511 0.84883 1.00000
Si12 Si 0.58000 0.67633 0.33855 1.00000
Si13 Si 0.11513 0.89542 0.84982 1.00000
Si14 Si 0.89575 0.72871 0.81591 1.00000
Si15 Si 0.57660 0.20200 0.17026 1.00000
Si16 Si 0.39871 0.29180 0.64580 1.00000
