Ba3Fe
Alexandria ALEXAlex-ID: agm005493899 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_82_spg5
Fe Ba
2023-03-18 22:04:55.093945
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005493899).
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 agm005493899
data_agm005493899
_cell_length_a 11.87345
_cell_length_b 11.87345
_cell_length_c 4.30484
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 141.14805
_cell_volume 380.70887
_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 0.76635 0.23365 0.25000 1.00000
Ba2 Ba 0.23365 0.76635 0.75000 1.00000
Ba3 Ba 0.82267 0.65389 0.25000 1.00000
Ba4 Ba 0.17733 0.34611 0.75000 1.00000
Ba5 Ba 0.65389 0.82267 0.75000 1.00000
Ba6 Ba 0.34611 0.17733 0.25000 1.00000
Fe1 Fe 0.34233 0.65767 0.25000 1.00000
Fe2 Fe 0.65767 0.34233 0.75000 1.00000
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