PaFeTc
Alexandria ALEXAlex-ID: agm005692109 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_63_spg74
PaTc2 PaFe2
2023-06-17 08:15:12.804876
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692109).
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 agm005692109
data_agm005692109
_cell_length_a 4.69833
_cell_length_b 5.29577
_cell_length_c 5.29577
_cell_angle_alpha 64.79063
_cell_angle_beta 63.66670
_cell_angle_gamma 63.66671
_cell_volume 101.43897
_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 0.87621 0.37379 0.37379 1.00000
Pa2 Pa 0.12379 0.62621 0.62621 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.50000 0.00000 1.00000
Tc2 Tc 0.50000 0.00000 0.50000 1.00000
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