SiPCl2
Alexandria ALEXAlex-ID: agm002891925 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_317_spg122
SiP2 SiCl4
2016-02-06 22:04:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002891925).
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 agm002891925
data_agm002891925
_cell_length_a 9.74690
_cell_length_b 9.74690
_cell_length_c 7.25684
_cell_angle_alpha 47.81192
_cell_angle_beta 47.81192
_cell_angle_gamma 90.00000
_cell_volume 215.81793
_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
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.75000 0.25000 0.50000 1.00000
Si1 Si 0.50000 0.50000 0.00000 1.00000
Si2 Si 0.25000 0.75000 0.50000 1.00000
Cl1 Cl 0.38584 0.12500 0.25000 1.00000
Cl2 Cl 0.36416 0.62500 0.25000 1.00000
Cl3 Cl 0.37500 0.61416 0.75000 1.00000
Cl4 Cl 0.87500 0.63584 0.75000 1.00000
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