Pa3(SiNi)4
Alexandria ALEXAlex-ID: agm003380403 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_1_spg71
Pa3(SiNi)4
2022-02-09 07:06:28.296640
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003380403).
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 agm003380403
data_agm003380403
_cell_length_a 3.99740
_cell_length_b 6.64667
_cell_length_c 7.77616
_cell_angle_alpha 115.30106
_cell_angle_beta 104.89388
_cell_angle_gamma 90.00000
_cell_volume 179.08120
_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
Pa1 Pa 0.13046 0.13046 0.26092 1.00000
Pa2 Pa 0.86954 0.86954 0.73908 1.00000
Pa3 Pa 0.00000 0.50000 0.00000 1.00000
Si1 Si 0.34158 0.16080 0.68317 1.00000
Si2 Si 0.65842 0.47763 0.31683 1.00000
Si3 Si 0.65842 0.83920 0.31683 1.00000
Si4 Si 0.34158 0.52237 0.68317 1.00000
Ni1 Ni 0.21581 0.71581 0.43162 1.00000
Ni2 Ni 0.78419 0.28419 0.56838 1.00000
Ni3 Ni 0.50000 0.81208 0.00000 1.00000
Ni4 Ni 0.50000 0.18792 1.00000 1.00000
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