Al3Ni
Alexandria ALEXAlex-ID: agm005543450 · Space group: P4_2/n (#86)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_281_spg86
Al3Ni
2023-05-28 15:55:23.106983
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005543450).
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 agm005543450
data_agm005543450
_cell_length_a 4.88945
_cell_length_b 9.76861
_cell_length_c 9.76861
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 466.57970
_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
Al1 Al 0.01739 0.27570 0.82715 1.00000
Al2 Al 0.01739 0.72430 0.17285 1.00000
Al3 Al 0.51739 0.67285 0.77570 1.00000
Al4 Al 0.51739 0.32715 0.22430 1.00000
Al5 Al 0.48261 0.22430 0.67285 1.00000
Al6 Al 0.48261 0.77570 0.32715 1.00000
Al7 Al 0.98261 0.82715 0.72430 1.00000
Al8 Al 0.98261 0.17285 0.27570 1.00000
Al9 Al 0.53219 0.39019 0.91580 1.00000
Al10 Al 0.53219 0.60981 0.08420 1.00000
Al11 Al 0.03219 0.58420 0.89019 1.00000
Al12 Al 0.03219 0.41580 0.10981 1.00000
Al13 Al 0.96781 0.10981 0.58420 1.00000
Al14 Al 0.96781 0.89019 0.41580 1.00000
Al15 Al 0.46781 0.91580 0.60981 1.00000
Al16 Al 0.46781 0.08420 0.39019 1.00000
Al17 Al 0.71557 0.03252 0.86230 1.00000
Al18 Al 0.71557 0.96748 0.13770 1.00000
Al19 Al 0.21557 0.63770 0.53252 1.00000
Al20 Al 0.21557 0.36230 0.46748 1.00000
Al21 Al 0.78443 0.46748 0.63770 1.00000
Al22 Al 0.78443 0.53252 0.36230 1.00000
Al23 Al 0.28443 0.86230 0.96748 1.00000
Al24 Al 0.28443 0.13770 0.03252 1.00000
Ni1 Ni 0.77867 0.78761 0.95718 1.00000
Ni2 Ni 0.77867 0.21239 0.04282 1.00000
Ni3 Ni 0.27867 0.54282 0.28761 1.00000
Ni4 Ni 0.27867 0.45718 0.71239 1.00000
Ni5 Ni 0.72133 0.71239 0.54282 1.00000
Ni6 Ni 0.72133 0.28761 0.45718 1.00000
Ni7 Ni 0.22133 0.95718 0.21239 1.00000
Ni8 Ni 0.22133 0.04282 0.78761 1.00000
