Si2Ni2As3
Alexandria ALEXAlex-ID: agm012194376 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_3393_spg12
NiAs2 SiNi SiAs2
2024-07-13 17:05:50.413999
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012194376).
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 agm012194376
data_agm012194376
_cell_length_a 5.69631
_cell_length_b 5.69631
_cell_length_c 10.64683
_cell_angle_alpha 71.34326
_cell_angle_beta 71.34326
_cell_angle_gamma 45.89819
_cell_volume 232.63157
_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
Si1 Si 0.38065 0.38065 0.75272 1.00000
Si2 Si 0.61935 0.61935 0.24728 1.00000
Si3 Si 0.37042 0.37042 0.37491 1.00000
Si4 Si 0.62958 0.62958 0.62509 1.00000
Ni1 Ni 0.83517 0.83517 0.45844 1.00000
Ni2 Ni 0.16483 0.16483 0.54156 1.00000
Ni3 Ni 0.45310 0.45310 0.13936 1.00000
Ni4 Ni 0.54690 0.54690 0.86064 1.00000
As1 As 0.08066 0.08066 0.36071 1.00000
As2 As 0.91934 0.91934 0.63929 1.00000
As3 As 0.13579 0.13579 0.78203 1.00000
As4 As 0.86421 0.86421 0.21797 1.00000
As5 As 0.31187 0.31187 0.00715 1.00000
As6 As 0.68813 0.68813 0.99285 1.00000
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