Si3PN6
Alexandria ALEXAlex-ID: agm016989147 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_360_spg36
P3N5 N2 Si3N4
2024-08-14 21:16:37.803519
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016989147).
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 agm016989147
data_agm016989147
_cell_length_a 6.71592
_cell_length_b 6.71592
_cell_length_c 4.71062
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 113.75634
_cell_volume 194.46295
_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 0.87673 0.70441 0.47557 1.00000
Si2 Si 0.70441 0.87673 0.97557 1.00000
Si3 Si 0.42438 0.57562 0.34214 1.00000
Si4 Si 0.57562 0.42438 0.84214 1.00000
Si5 Si 0.12327 0.29559 0.97557 1.00000
Si6 Si 0.29559 0.12327 0.47557 1.00000
P1 P 0.21510 0.78490 0.04404 1.00000
P2 P 0.78490 0.21510 0.54404 1.00000
N1 N 0.70835 0.63534 0.14525 1.00000
N2 N 0.63534 0.70835 0.64525 1.00000
N3 N 0.46838 0.85650 0.13685 1.00000
N4 N 0.85650 0.46838 0.63685 1.00000
N5 N 0.11581 0.88419 0.30666 1.00000
N6 N 0.12244 0.87756 0.77721 1.00000
N7 N 0.87756 0.12244 0.27721 1.00000
N8 N 0.88419 0.11581 0.80666 1.00000
N9 N 0.14350 0.53162 0.13685 1.00000
N10 N 0.53162 0.14350 0.63685 1.00000
N11 N 0.36466 0.29165 0.14525 1.00000
N12 N 0.29165 0.36466 0.64525 1.00000
Get direct link