Ba3YC2N4F5
Alexandria ALEXAlex-ID: agm010850263 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4E5_2_spg8
BaF2 Y2(CN2)3 BaCN2
2024-11-03 11:52:11.808333
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010850263).
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 agm010850263
data_agm010850263
_cell_length_a 6.91166
_cell_length_b 6.91166
_cell_length_c 6.66843
_cell_angle_alpha 77.19873
_cell_angle_beta 77.19873
_cell_angle_gamma 119.86914
_cell_volume 247.75760
_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 0.06876 0.06876 0.34855 1.00000
Ba2 Ba 0.89993 0.56411 0.99977 1.00000
Ba3 Ba 0.56411 0.89993 0.99977 1.00000
Y1 Y 0.35630 0.35630 0.71671 1.00000
C1 C 0.05547 0.51012 0.48832 1.00000
C2 C 0.51012 0.05547 0.48832 1.00000
N1 N 0.08258 0.66600 0.33113 1.00000
N2 N 0.02866 0.35094 0.64801 1.00000
N3 N 0.66600 0.08258 0.33113 1.00000
N4 N 0.35094 0.02866 0.64801 1.00000
F1 F 0.99746 0.99746 0.98623 1.00000
F2 F 0.51548 0.51548 0.33707 1.00000
F3 F 0.69504 0.69504 0.70260 1.00000
F4 F 0.23460 0.47379 0.98721 1.00000
F5 F 0.47379 0.23460 0.98721 1.00000
Get direct link