Ba2B2Se5
Alexandria ALEXAlex-ID: agm003316892 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_234_spg12
Ba2B4Se13 Ba7B4Se13 BSe
2022-01-19 07:14:48.404344
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003316892).
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 agm003316892
data_agm003316892
_cell_length_a 5.09689
_cell_length_b 6.58067
_cell_length_c 7.52886
_cell_angle_alpha 98.48216
_cell_angle_beta 90.00000
_cell_angle_gamma 112.78426
_cell_volume 229.82192
_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 0.40953 0.81907 0.71502 1.00000
Ba2 Ba 0.59047 0.18093 0.28498 1.00000
B1 B 0.16697 0.33394 0.88685 1.00000
B2 B 0.83303 0.66606 0.11315 1.00000
Se1 Se 0.29916 0.59833 0.08715 1.00000
Se2 Se 0.70084 0.40167 0.91285 1.00000
Se3 Se 0.13381 0.26762 0.61835 1.00000
Se4 Se 0.86619 0.73238 0.38165 1.00000
Se5 Se 0.00000 0.00000 0.00000 1.00000
Get direct link