Pa3Fe2Ni
Alexandria ALEXAlex-ID: agm019560971 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_758_spg62
PaFe PaNi
2025-04-13 23:15:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019560971).
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 agm019560971
data_agm019560971
_cell_length_a 4.32072
_cell_length_b 7.20355
_cell_length_c 14.45334
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 449.85335
_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 0.25000 0.47418 0.06705 1.00000
Pa2 Pa 0.75000 0.52582 0.93295 1.00000
Pa3 Pa 0.75000 0.97418 0.43295 1.00000
Pa4 Pa 0.25000 0.02582 0.56705 1.00000
Pa5 Pa 0.25000 0.75611 0.25953 1.00000
Pa6 Pa 0.75000 0.24389 0.74047 1.00000
Pa7 Pa 0.75000 0.25611 0.24047 1.00000
Pa8 Pa 0.25000 0.74389 0.75953 1.00000
Pa9 Pa 0.25000 0.38968 0.42290 1.00000
Pa10 Pa 0.75000 0.61032 0.57710 1.00000
Pa11 Pa 0.75000 0.88968 0.07710 1.00000
Pa12 Pa 0.25000 0.11032 0.92290 1.00000
Fe1 Fe 0.25000 0.70926 0.44080 1.00000
Fe2 Fe 0.75000 0.29074 0.55920 1.00000
Fe3 Fe 0.75000 0.20926 0.05920 1.00000
Fe4 Fe 0.25000 0.79074 0.94080 1.00000
Fe5 Fe 0.25000 0.09112 0.34126 1.00000
Fe6 Fe 0.75000 0.90888 0.65874 1.00000
Fe7 Fe 0.75000 0.59112 0.15874 1.00000
Fe8 Fe 0.25000 0.40888 0.84126 1.00000
Ni1 Ni 0.25000 0.09605 0.15441 1.00000
Ni2 Ni 0.75000 0.90395 0.84559 1.00000
Ni3 Ni 0.75000 0.59605 0.34559 1.00000
Ni4 Ni 0.25000 0.40395 0.65441 1.00000
