Si3NiIr3
Alexandria ALEXAlex-ID: agm005982007 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_955_spg62
SiNi2 Si5Ir4 Si2Ir3
2023-08-06 19:30:33.077091
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005982007).
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 agm005982007
data_agm005982007
_cell_length_a 2.82101
_cell_length_b 10.13367
_cell_length_c 14.17699
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 405.28069
_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 0.75000 0.88300 0.90244 1.00000
Si2 Si 0.25000 0.61700 0.40244 1.00000
Si3 Si 0.25000 0.11700 0.09756 1.00000
Si4 Si 0.75000 0.38300 0.59756 1.00000
Si5 Si 0.75000 0.91096 0.39071 1.00000
Si6 Si 0.25000 0.58904 0.89071 1.00000
Si7 Si 0.25000 0.08904 0.60929 1.00000
Si8 Si 0.75000 0.41096 0.10929 1.00000
Si9 Si 0.75000 0.75483 0.14587 1.00000
Si10 Si 0.25000 0.74517 0.64587 1.00000
Si11 Si 0.25000 0.24517 0.85413 1.00000
Si12 Si 0.75000 0.25483 0.35413 1.00000
Ni1 Ni 0.75000 0.99309 0.20397 1.00000
Ni2 Ni 0.25000 0.50691 0.70397 1.00000
Ni3 Ni 0.25000 0.00691 0.79603 1.00000
Ni4 Ni 0.75000 0.49309 0.29603 1.00000
Ir1 Ir 0.75000 0.72050 0.78651 1.00000
Ir2 Ir 0.25000 0.77950 0.28651 1.00000
Ir3 Ir 0.25000 0.27950 0.21349 1.00000
Ir4 Ir 0.75000 0.22050 0.71349 1.00000
Ir5 Ir 0.75000 0.11080 0.95694 1.00000
Ir6 Ir 0.25000 0.38920 0.45694 1.00000
Ir7 Ir 0.25000 0.88920 0.04306 1.00000
Ir8 Ir 0.75000 0.61080 0.54306 1.00000
Ir9 Ir 0.75000 0.90241 0.56225 1.00000
Ir10 Ir 0.25000 0.59759 0.06225 1.00000
Ir11 Ir 0.25000 0.09759 0.43775 1.00000
Ir12 Ir 0.75000 0.40241 0.93775 1.00000
