LiAc2(Ni4B)3
Alexandria ALEXAlex-ID: agm004499487 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
AcNi4B Li2Ni3B AcNi5 Ac(Ni2B)6
2022-06-21 15:50:13.754779
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004499487).
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 agm004499487
data_agm004499487
_cell_length_a 6.71245
_cell_length_b 6.71245
_cell_length_c 6.71245
_cell_angle_alpha 68.24901
_cell_angle_beta 68.24901
_cell_angle_gamma 68.24901
_cell_volume 251.19239
_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 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.61683 0.61683 0.61683 1.00000
Ac2 Ac 0.38317 0.38317 0.38317 1.00000
Ni1 Ni 0.28900 0.28900 0.89979 1.00000
Ni2 Ni 0.88654 0.88654 0.36214 1.00000
Ni3 Ni 0.36214 0.88654 0.88654 1.00000
Ni4 Ni 0.89979 0.28900 0.28900 1.00000
Ni5 Ni 0.88654 0.36214 0.88654 1.00000
Ni6 Ni 0.28900 0.89979 0.28900 1.00000
Ni7 Ni 0.71100 0.71100 0.10021 1.00000
Ni8 Ni 0.11346 0.11346 0.63786 1.00000
Ni9 Ni 0.63786 0.11346 0.11346 1.00000
Ni10 Ni 0.10021 0.71100 0.71100 1.00000
Ni11 Ni 0.11346 0.63786 0.11346 1.00000
Ni12 Ni 0.71100 0.10021 0.71100 1.00000
B1 B 0.50000 0.00000 0.00000 1.00000
B2 B 0.00000 0.50000 0.00000 1.00000
B3 B 0.00000 0.00000 0.50000 1.00000
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