Ba2Se2Cl
Alexandria ALEXAlex-ID: agm005407158 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_40_spg139
BaSe2 BaSe BaCl2
2023-03-17 12:17:12.463653
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407158).
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 agm005407158
data_agm005407158
_cell_length_a 6.67987
_cell_length_b 6.67987
_cell_length_c 6.67987
_cell_angle_alpha 125.98606
_cell_angle_beta 125.98606
_cell_angle_gamma 79.91106
_cell_volume 188.45246
_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 0.25000 0.75000 0.50000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Se1 Se 0.64126 0.64126 0.00000 1.00000
Se2 Se 0.35874 0.35874 0.00000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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