PaFe3Ge4H
Alexandria ALEXAlex-ID: agm085772038 · Space group: P31m (#157)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_252_spg191
Fe3Ge PaFeGeH PaFeH6 Pa(Fe2Ge3)2
2025-02-24 09:53:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085772038).
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 agm085772038
data_agm085772038
_cell_length_a 5.10354
_cell_length_b 5.10354
_cell_length_c 5.65178
_cell_angle_alpha 89.99861
_cell_angle_beta 90.00139
_cell_angle_gamma 59.98894
_cell_volume 127.47064
_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 0.99994 0.00006 0.99075 1.00000
Fe1 Fe 0.30676 0.69324 0.51659 1.00000
Fe2 Fe 0.99996 0.30658 0.51656 1.00000
Fe3 Fe 0.69342 0.00004 0.51656 1.00000
Ge1 Ge 0.66667 0.66679 0.79429 1.00000
Ge2 Ge 0.33322 0.33340 0.23340 1.00000
Ge3 Ge 0.33321 0.33333 0.79429 1.00000
Ge4 Ge 0.66660 0.66678 0.23340 1.00000
H1 H 0.00006 0.99994 0.40365 1.00000
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