Pa3FeSe2
Alexandria ALEXAlex-ID: agm005757083 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_103_spg139
PaFe PaSe
2023-08-29 15:34:43.351726
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757083).
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 agm005757083
data_agm005757083
_cell_length_a 4.08662
_cell_length_b 4.08698
_cell_length_c 8.66572
_cell_angle_alpha 103.64104
_cell_angle_beta 103.64093
_cell_angle_gamma 89.99145
_cell_volume 136.44826
_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
Pa1 Pa 0.93417 0.93573 0.87396 1.00000
Pa2 Pa 0.28726 0.28868 0.57996 1.00000
Pa3 Pa 0.58126 0.58266 0.16795 1.00000
Fe1 Fe 0.43410 0.43571 0.87396 1.00000
Se1 Se 0.11020 0.11158 0.22580 1.00000
Se2 Se 0.75836 0.75976 0.52213 1.00000
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