Ba5SrFe2(O4F)2
Alexandria ALEXAlex-ID: agm010791233 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D5E8_9_spg42
Ba3Sr9Fe4(O4F)4 Ba3FeO4F
2025-01-29 02:13:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010791233).
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 agm010791233
data_agm010791233
_cell_length_a 7.86646
_cell_length_b 7.84453
_cell_length_c 7.26483
_cell_angle_alpha 62.61107
_cell_angle_beta 62.30443
_cell_angle_gamma 55.08450
_cell_volume 313.65509
_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 0.24189 0.25811 0.25811 1.00000
Ba2 Ba 0.74189 0.75811 0.75811 1.00000
Ba3 Ba 0.83630 0.16370 0.16370 1.00000
Ba4 Ba 0.66650 0.33350 0.66824 1.00000
Ba5 Ba 0.33176 0.66824 0.33350 1.00000
Sr1 Sr 0.17280 0.82720 0.82720 1.00000
Fe1 Fe 0.24925 0.25140 0.75075 1.00000
Fe2 Fe 0.74860 0.75075 0.25140 1.00000
O1 O 0.78779 0.50418 0.21221 1.00000
O2 O 0.49973 0.79487 0.50027 1.00000
O3 O 0.29357 0.99823 0.98773 1.00000
O4 O 0.01227 0.27953 0.70643 1.00000
O5 O 0.20513 0.50027 0.79487 1.00000
O6 O 0.49582 0.21221 0.50418 1.00000
O7 O 0.72047 0.98773 0.99823 1.00000
O8 O 0.00177 0.70643 0.27953 1.00000
F1 F 0.00497 0.99503 0.50831 1.00000
F2 F 0.49169 0.50831 0.99503 1.00000
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