BaSiO3
Alexandria ALEXAlex-ID: agm005244482 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_461_spg15
BaSiO3
2022-12-01 12:05:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244482).
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 agm005244482
data_agm005244482
_cell_length_a 7.59462
_cell_length_b 7.59462
_cell_length_c 11.45345
_cell_angle_alpha 71.15135
_cell_angle_beta 71.15135
_cell_angle_gamma 60.15636
_cell_volume 531.57552
_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
Si1 Si 0.58197 0.65507 0.75320 1.00000
Si2 Si 0.82029 0.17971 0.75000 1.00000
Si3 Si 0.65507 0.58197 0.25320 1.00000
Si4 Si 0.34493 0.41803 0.74680 1.00000
Si5 Si 0.17971 0.82029 0.25000 1.00000
Si6 Si 0.41803 0.34493 0.24680 1.00000
Ba1 Ba 0.00000 0.50000 0.50000 1.00000
Ba2 Ba 0.32467 0.85136 0.50089 1.00000
Ba3 Ba 0.14864 0.67533 0.99911 1.00000
Ba4 Ba 0.85136 0.32467 0.00089 1.00000
Ba5 Ba 0.67533 0.14864 0.49911 1.00000
Ba6 Ba 0.50000 0.00000 0.00000 1.00000
O1 O 0.62693 0.80103 0.62041 1.00000
O2 O 0.53719 0.71288 0.88665 1.00000
O3 O 0.78507 0.41693 0.75215 1.00000
O4 O 0.80103 0.62693 0.12041 1.00000
O5 O 0.71288 0.53719 0.38665 1.00000
O6 O 0.96763 0.12208 0.61718 1.00000
O7 O 0.37973 0.62027 0.75000 1.00000
O8 O 0.87792 0.03237 0.88282 1.00000
O9 O 0.41693 0.78507 0.25215 1.00000
O10 O 0.58307 0.21493 0.74785 1.00000
O11 O 0.12208 0.96763 0.11718 1.00000
O12 O 0.62027 0.37973 0.25000 1.00000
O13 O 0.03237 0.87792 0.38282 1.00000
O14 O 0.28712 0.46281 0.61335 1.00000
O15 O 0.19897 0.37307 0.87959 1.00000
O16 O 0.21493 0.58307 0.24785 1.00000
O17 O 0.46281 0.28712 0.11335 1.00000
O18 O 0.37307 0.19897 0.37959 1.00000
