Ba5Ce2N6
Alexandria ALEXAlex-ID: agm005673801 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C6_4_spg15
BaCeN2 Ba2N BaN2
2023-06-20 13:42:31.923710
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673801).
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 agm005673801
data_agm005673801
_cell_length_a 7.10524
_cell_length_b 7.10524
_cell_length_c 14.82664
_cell_angle_alpha 77.79002
_cell_angle_beta 77.79003
_cell_angle_gamma 64.10311
_cell_volume 652.04940
_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 0.72500 0.24726 0.01337 1.00000
Ba2 Ba 0.75274 0.27500 0.48663 1.00000
Ba3 Ba 0.27500 0.75274 0.98663 1.00000
Ba4 Ba 0.24726 0.72500 0.51337 1.00000
Ba5 Ba 0.67618 0.00263 0.71839 1.00000
Ba6 Ba 0.99737 0.32382 0.78161 1.00000
Ba7 Ba 0.32382 0.99737 0.28161 1.00000
Ba8 Ba 0.00263 0.67618 0.21839 1.00000
Ba9 Ba 0.32690 0.67310 0.75000 1.00000
Ba10 Ba 0.67310 0.32690 0.25000 1.00000
Ce1 Ce 0.27076 0.17369 0.55854 1.00000
Ce2 Ce 0.82631 0.72924 0.94146 1.00000
Ce3 Ce 0.72924 0.82631 0.44146 1.00000
Ce4 Ce 0.17369 0.27076 0.05854 1.00000
N1 N 0.03050 0.04595 0.61612 1.00000
N2 N 0.95405 0.96950 0.88388 1.00000
N3 N 0.96950 0.95405 0.38388 1.00000
N4 N 0.04595 0.03050 0.11612 1.00000
N5 N 0.34586 0.35608 0.64061 1.00000
N6 N 0.64392 0.65414 0.85939 1.00000
N7 N 0.65414 0.64392 0.35939 1.00000
N8 N 0.35608 0.34586 0.14061 1.00000
N9 N 0.53833 0.87185 0.58947 1.00000
N10 N 0.12815 0.46167 0.91053 1.00000
N11 N 0.46167 0.12815 0.41053 1.00000
N12 N 0.87185 0.53833 0.08947 1.00000
