Ba3Ce2O5F2
Alexandria ALEXAlex-ID: agm004491237 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D5_0_spg139
Ce2O3 BaCeO3 BaF2 Ba
2022-06-17 17:15:21.512931
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004491237).
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 agm004491237
data_agm004491237
_cell_length_a 4.46941
_cell_length_b 4.46941
_cell_length_c 12.45750
_cell_angle_alpha 100.33401
_cell_angle_beta 100.33401
_cell_angle_gamma 90.00000
_cell_volume 240.70519
_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 0.18094 0.18094 0.36188 1.00000
Ba2 Ba 0.81906 0.81906 0.63812 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Ce1 Ce 0.40461 0.40461 0.80922 1.00000
Ce2 Ce 0.59539 0.59539 0.19078 1.00000
O1 O 0.61550 0.11550 0.23100 1.00000
O2 O 0.38450 0.88450 0.76900 1.00000
O3 O 0.11550 0.61550 0.23100 1.00000
O4 O 0.88450 0.38450 0.76900 1.00000
O5 O 0.50000 0.50000 0.00000 1.00000
F1 F 0.70887 0.70887 0.41774 1.00000
F2 F 0.29113 0.29113 0.58226 1.00000
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