BaSr2Se3
Alexandria ALEXAlex-ID: agm005646423 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_873_spg71
SrSe BaSe
2023-08-24 21:14:42.528201
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646423).
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 agm005646423
data_agm005646423
_cell_length_a 4.53966
_cell_length_b 6.45537
_cell_length_c 7.88126
_cell_angle_alpha 114.17587
_cell_angle_beta 106.73847
_cell_angle_gamma 90.00001
_cell_volume 199.92955
_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 0.00000 0.50000 0.00000 1.00000
Sr1 Sr 0.66653 0.16653 0.33305 1.00000
Sr2 Sr 0.33347 0.83347 0.66695 1.00000
Se1 Se 0.32513 0.32513 0.65026 1.00000
Se2 Se 0.00000 0.00000 0.00000 1.00000
Se3 Se 0.67487 0.67487 0.34974 1.00000
Get direct link