Pr8ScFe4
Alexandria ALEXAlex-ID: agm097939700 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1607_spg8
Pr ScFe2 Fe
2025-06-22 12:34:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097939700).
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 agm097939700
data_agm097939700
_cell_length_a 3.82585
_cell_length_b 10.54110
_cell_length_c 10.06502
_cell_angle_alpha 60.17181
_cell_angle_beta 89.99240
_cell_angle_gamma 90.02254
_cell_volume 352.13412
_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
Pr1 Pr 0.23052 0.07187 0.30201 1.00000
Pr2 Pr 0.73104 0.69946 0.99599 1.00000
Pr3 Pr 0.23078 0.69771 0.68024 1.00000
Pr4 Pr 0.23043 0.29480 0.70757 1.00000
Pr5 Pr 0.23067 0.69044 0.30771 1.00000
Pr6 Pr 0.72952 0.36666 0.34218 1.00000
Pr7 Pr 0.73000 0.36879 0.97275 1.00000
Pr8 Pr 0.73176 0.02105 0.65992 1.00000
Sc1 Sc 0.73122 0.00042 0.03893 1.00000
Fe1 Fe 0.23176 0.93962 0.90186 1.00000
Fe2 Fe 0.23068 0.46345 0.10667 1.00000
Fe3 Fe 0.73071 0.56313 0.57050 1.00000
Fe4 Fe 0.73091 0.82257 0.41368 1.00000
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