Ba4O3F2
Alexandria ALEXAlex-ID: agm005687956 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_992_spg12
BaO BaF2
2023-06-27 19:46:12.521585
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687956).
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 agm005687956
data_agm005687956
_cell_length_a 3.93286
_cell_length_b 6.93569
_cell_length_c 8.66720
_cell_angle_alpha 79.45915
_cell_angle_beta 76.88646
_cell_angle_gamma 73.52942
_cell_volume 219.01475
_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 0.76769 0.16973 0.29489 1.00000
Ba2 Ba 0.23231 0.83027 0.70511 1.00000
Ba3 Ba 0.41040 0.28999 0.88920 1.00000
Ba4 Ba 0.58960 0.71001 0.11080 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
O2 O 0.20893 0.40607 0.17606 1.00000
O3 O 0.79107 0.59393 0.82394 1.00000
F1 F 0.63582 0.11047 0.61789 1.00000
F2 F 0.36418 0.88953 0.38211 1.00000
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