Ba2CeSe3
Alexandria ALEXAlex-ID: agm003418094 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4_spg71
CeSe BaSe
2022-02-14 12:21:35.934534
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418094).
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 agm003418094
data_agm003418094
_cell_length_a 4.50449
_cell_length_b 6.44268
_cell_length_c 7.92755
_cell_angle_alpha 113.97562
_cell_angle_beta 106.50526
_cell_angle_gamma 90.00000
_cell_volume 199.79506
_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 0.83031 0.83031 0.16062 1.00000
Ba2 Ba 0.16969 0.16969 0.83938 1.00000
Ce1 Ce 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.85080 0.35080 0.20161 1.00000
Se2 Se 0.14920 0.64920 0.79839 1.00000
Se3 Se 0.50000 0.00000 0.50000 1.00000
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