BaGa2Fe
Alexandria ALEXAlex-ID: agm002829752 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_139_spg141
BaGa2 Fe
2017-01-22 16:00:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002829752).
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
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# CIF generated by HEAS from Alexandria entry agm002829752
data_agm002829752
_cell_length_a 5.25290
_cell_length_b 5.25290
_cell_length_c 8.32116
_cell_angle_alpha 71.60083
_cell_angle_beta 71.60083
_cell_angle_gamma 90.00000
_cell_volume 205.46171
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Ga1 Ga 0.37532 0.12500 0.25000 1.00000
Ga2 Ga 0.37468 0.62500 0.25000 1.00000
Ga3 Ga 0.37500 0.62468 0.75000 1.00000
Ga4 Ga 0.87500 0.62532 0.75000 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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