Pa2Be12Fe5
Alexandria ALEXAlex-ID: agm005680875 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_0_spg166
PaBe13 Pa2Fe Be2Fe
2023-06-23 01:41:16.422392
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005680875).
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 agm005680875
data_agm005680875
_cell_length_a 5.96597
_cell_length_b 5.96597
_cell_length_c 5.96597
_cell_angle_alpha 83.79303
_cell_angle_beta 83.79303
_cell_angle_gamma 83.79303
_cell_volume 208.86202
_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 0.67053 0.67053 0.67053 1.00000
Pa2 Pa 0.32947 0.32947 0.32947 1.00000
Be1 Be 0.27388 0.72612 1.00000 1.00000
Be2 Be 0.72612 1.00000 0.27388 1.00000
Be3 Be 0.00000 0.27388 0.72612 1.00000
Be4 Be 0.72612 0.27388 0.00000 1.00000
Be5 Be 0.27388 0.00000 0.72612 1.00000
Be6 Be 1.00000 0.72612 0.27388 1.00000
Be7 Be 0.33993 0.33993 0.83889 1.00000
Be8 Be 0.33993 0.83889 0.33993 1.00000
Be9 Be 0.83889 0.33993 0.33993 1.00000
Be10 Be 0.66007 0.16111 0.66007 1.00000
Be11 Be 0.66007 0.66007 0.16111 1.00000
Be12 Be 0.16111 0.66007 0.66007 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
Fe3 Fe 0.50000 0.00000 0.00000 1.00000
Fe4 Fe 0.89785 0.89785 0.89785 1.00000
Fe5 Fe 0.10215 0.10215 0.10215 1.00000
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