Ba2SrO3
Alexandria ALEXAlex-ID: agm005642004 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
SrO BaO
2023-08-24 01:59:05.004041
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642004).
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 agm005642004
data_agm005642004
_cell_length_a 6.69944
_cell_length_b 6.69944
_cell_length_c 12.27907
_cell_angle_alpha 100.58349
_cell_angle_beta 100.58349
_cell_angle_gamma 109.07023
_cell_volume 494.08227
_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 0.00229 0.50229 0.00459 1.00000
Ba2 Ba 0.41494 0.41494 0.82988 1.00000
Ba3 Ba 0.83506 0.33506 0.67012 1.00000
Ba4 Ba 0.24771 0.24771 0.49541 1.00000
Ba5 Ba 0.75229 0.75229 0.50459 1.00000
Ba6 Ba 0.66494 0.16494 0.32988 1.00000
Ba7 Ba 0.58506 0.58506 0.17012 1.00000
Ba8 Ba 0.49771 0.99771 0.99541 1.00000
Sr1 Sr 0.91668 0.91668 0.83337 1.00000
Sr2 Sr 0.33332 0.83332 0.66663 1.00000
Sr3 Sr 0.16668 0.66668 0.33337 1.00000
Sr4 Sr 0.08332 0.08332 0.16663 1.00000
O1 O 0.16368 0.67620 0.82695 1.00000
O2 O 0.66327 0.15075 0.82695 1.00000
O3 O 0.08632 0.07380 0.67305 1.00000
O4 O 0.58673 0.59925 0.67305 1.00000
O5 O 0.01412 0.51412 0.50000 1.00000
O6 O 0.48588 0.98588 0.50000 1.00000
O7 O 0.40075 0.41327 0.32695 1.00000
O8 O 0.92620 0.91368 0.32695 1.00000
O9 O 0.84925 0.33673 0.17305 1.00000
O10 O 0.32380 0.83632 0.17305 1.00000
O11 O 0.23588 0.23588 0.00000 1.00000
O12 O 0.76412 0.76412 1.00000 1.00000
