Th2PaNi6
Alexandria ALEXAlex-ID: agm003504239 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_636_spg71
Th3Ni5 PaNi2 Pa2Ni7
2022-03-01 10:30:00.641557
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003504239).
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 agm003504239
data_agm003504239
_cell_length_a 3.50587
_cell_length_b 7.72820
_cell_length_c 7.72820
_cell_angle_alpha 52.86155
_cell_angle_beta 76.88991
_cell_angle_gamma 76.88991
_cell_volume 161.47639
_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
Th1 Th 0.35556 0.14444 0.14444 1.00000
Th2 Th 0.64444 0.85556 0.85556 1.00000
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.17323 0.51121 0.14234 1.00000
Ni2 Ni 0.82677 0.48879 0.85766 1.00000
Ni3 Ni 0.82677 0.85766 0.48879 1.00000
Ni4 Ni 0.00000 0.20379 0.79621 1.00000
Ni5 Ni 0.00000 0.79621 0.20379 1.00000
Ni6 Ni 0.17323 0.14234 0.51121 1.00000
Get direct link