Ac2NiS
Alexandria ALEXAlex-ID: agm005756636 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_434_spg63
AcNi AcS
2023-07-13 15:21:07.469674
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756636).
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 agm005756636
data_agm005756636
_cell_length_a 4.32444
_cell_length_b 4.19037
_cell_length_c 12.45702
_cell_angle_alpha 99.68278
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 222.51825
_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
Ac1 Ac 0.75000 0.68536 0.37071 1.00000
Ac2 Ac 0.25000 0.31464 0.62929 1.00000
Ac3 Ac 0.75000 0.93468 0.86937 1.00000
Ac4 Ac 0.25000 0.06532 0.13063 1.00000
Ni1 Ni 0.25000 0.47169 0.94337 1.00000
Ni2 Ni 0.75000 0.52831 0.05663 1.00000
S1 S 0.25000 0.19165 0.38329 1.00000
S2 S 0.75000 0.80835 0.61671 1.00000
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