CaSi2(NO)2
Alexandria ALEXAlex-ID: agm010760191 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_759_spg4
CaSi2(NO)2
2025-03-12 02:18:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010760191).
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 agm010760191
data_agm010760191
_cell_length_a 5.53965
_cell_length_b 4.88815
_cell_length_c 6.91966
_cell_angle_alpha 90.00000
_cell_angle_beta 94.40647
_cell_angle_gamma 90.00000
_cell_volume 186.82119
_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
Ca1 Ca 0.73643 0.86814 0.44685 1.00000
Ca2 Ca 0.26357 0.36814 0.55315 1.00000
Si1 Si 0.10813 0.08798 0.10646 1.00000
Si2 Si 0.58953 0.07982 0.90497 1.00000
Si3 Si 0.89187 0.58798 0.89354 1.00000
Si4 Si 0.41047 0.57982 0.09503 1.00000
N1 N 0.13021 0.42751 0.03012 1.00000
N2 N 0.86979 0.92751 0.96988 1.00000
N3 N 0.61692 0.43277 0.94517 1.00000
N4 N 0.38308 0.93277 0.05483 1.00000
O1 O 0.93181 0.57028 0.66297 1.00000
O2 O 0.49313 0.52516 0.32289 1.00000
O3 O 0.50687 0.02516 0.67711 1.00000
O4 O 0.06819 0.07028 0.33703 1.00000
Get direct link