BaFe2Se3
Alexandria ALEXAlex-ID: agm005229630 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_374_spg62
FeSe BaSe
2023-05-09 13:09:26.566086
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229630).
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 agm005229630
data_agm005229630
_cell_length_a 5.39670
_cell_length_b 9.23489
_cell_length_c 12.14059
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 605.06134
_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 0.25000 0.52665 0.18249 1.00000
Ba2 Ba 0.75000 0.47335 0.81751 1.00000
Ba3 Ba 0.75000 0.02665 0.31751 1.00000
Ba4 Ba 0.25000 0.97335 0.68249 1.00000
Fe1 Fe 0.99959 0.36202 0.49187 1.00000
Fe2 Fe 0.49959 0.63798 0.50813 1.00000
Fe3 Fe 0.00041 0.86202 0.00813 1.00000
Fe4 Fe 0.50041 0.13798 0.99187 1.00000
Fe5 Fe 0.00041 0.63798 0.50813 1.00000
Fe6 Fe 0.50041 0.36202 0.49187 1.00000
Fe7 Fe 0.99959 0.13798 0.99187 1.00000
Fe8 Fe 0.49959 0.86202 0.00813 1.00000
Se1 Se 0.25000 0.23945 0.35447 1.00000
Se2 Se 0.75000 0.76055 0.64553 1.00000
Se3 Se 0.75000 0.73945 0.14553 1.00000
Se4 Se 0.25000 0.26055 0.85447 1.00000
Se5 Se 0.25000 0.48574 0.63330 1.00000
Se6 Se 0.75000 0.51426 0.36670 1.00000
Se7 Se 0.75000 0.98574 0.86670 1.00000
Se8 Se 0.25000 0.01426 0.13330 1.00000
Se9 Se 0.25000 0.81700 0.41179 1.00000
Se10 Se 0.75000 0.18300 0.58821 1.00000
Se11 Se 0.75000 0.31700 0.08821 1.00000
Se12 Se 0.25000 0.68300 0.91179 1.00000
