LiAc3Ni2
Alexandria ALEXAlex-ID: agm035968901 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1912_spg62
Ac2Ni AcNi Li
2025-04-14 04:27:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035968901).
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 agm035968901
data_agm035968901
_cell_length_a 4.01142
_cell_length_b 12.67175
_cell_length_c 13.26162
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 674.11084
_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
Li1 Li 0.75000 0.11219 0.61816 1.00000
Li2 Li 0.25000 0.88781 0.38184 1.00000
Li3 Li 0.25000 0.61219 0.88184 1.00000
Li4 Li 0.75000 0.38781 0.11816 1.00000
Ac1 Ac 0.75000 0.36227 0.57839 1.00000
Ac2 Ac 0.25000 0.63773 0.42161 1.00000
Ac3 Ac 0.25000 0.86227 0.92161 1.00000
Ac4 Ac 0.75000 0.13773 0.07839 1.00000
Ac5 Ac 0.75000 0.65041 0.69161 1.00000
Ac6 Ac 0.25000 0.34959 0.30839 1.00000
Ac7 Ac 0.25000 0.15041 0.80839 1.00000
Ac8 Ac 0.75000 0.84959 0.19161 1.00000
Ac9 Ac 0.75000 0.40601 0.87937 1.00000
Ac10 Ac 0.25000 0.59399 0.12063 1.00000
Ac11 Ac 0.25000 0.90601 0.62063 1.00000
Ac12 Ac 0.75000 0.09399 0.37937 1.00000
Ni1 Ni 0.75000 0.69863 0.98744 1.00000
Ni2 Ni 0.25000 0.30137 0.01256 1.00000
Ni3 Ni 0.25000 0.19863 0.51256 1.00000
Ni4 Ni 0.75000 0.80137 0.48744 1.00000
Ni5 Ni 0.75000 0.98162 0.78192 1.00000
Ni6 Ni 0.25000 0.01838 0.21808 1.00000
Ni7 Ni 0.25000 0.48162 0.71808 1.00000
Ni8 Ni 0.75000 0.51838 0.28192 1.00000
