Ba3(SiN2)2
Alexandria ALEXAlex-ID: agm003340656 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_15_spg74
BaSiN2 Ba
2022-01-29 23:57:15.569247
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340656).
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 agm003340656
data_agm003340656
_cell_length_a 5.70017
_cell_length_b 9.43336
_cell_length_c 9.43333
_cell_angle_alpha 48.35971
_cell_angle_beta 107.58519
_cell_angle_gamma 107.58513
_cell_volume 357.68846
_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
Ba1 Ba 0.89201 0.95706 0.32697 1.00000
Ba2 Ba 0.60799 0.67303 0.04294 1.00000
Ba3 Ba 0.10799 0.04294 0.67303 1.00000
Ba4 Ba 0.39201 0.32697 0.95706 1.00000
Ba5 Ba 0.25000 0.67969 0.32031 1.00000
Ba6 Ba 0.75000 0.32031 0.67969 1.00000
Si1 Si 0.53503 0.17414 0.39594 1.00000
Si2 Si 0.96497 0.60407 0.82585 1.00000
Si3 Si 0.46497 0.82586 0.60406 1.00000
Si4 Si 0.03503 0.39593 0.17415 1.00000
N1 N 0.42767 0.00501 0.35035 1.00000
N2 N 0.07233 0.64965 0.99499 1.00000
N3 N 0.57233 0.99499 0.64965 1.00000
N4 N 0.92767 0.35035 0.00501 1.00000
N5 N 0.31631 0.31633 0.31635 1.00000
N6 N 0.18368 0.68365 0.68367 1.00000
N7 N 0.68369 0.68367 0.68365 1.00000
N8 N 0.81632 0.31635 0.31633 1.00000
Get direct link