Ba2NaCI3N2
Alexandria ALEXAlex-ID: agm011111396 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E3_3_spg227
Ba2NaCI3N2
2024-07-20 18:44:40.914634
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011111396).
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 agm011111396
data_agm011111396
_cell_length_a 11.45530
_cell_length_b 11.45530
_cell_length_c 11.45530
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1062.92990
_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 0.84336 0.46993 0.84336 1.00000
Ba2 Ba 0.84336 0.84336 0.84336 1.00000
Ba3 Ba 0.46993 0.84336 0.84336 1.00000
Ba4 Ba 0.84336 0.84336 0.46993 1.00000
Ba5 Ba 0.40664 0.78007 0.40664 1.00000
Ba6 Ba 0.40664 0.40664 0.40664 1.00000
Ba7 Ba 0.78007 0.40664 0.40664 1.00000
Ba8 Ba 0.40664 0.40664 0.78007 1.00000
Na1 Na 0.12500 0.62500 0.12500 1.00000
Na2 Na 0.12500 0.12500 0.12500 1.00000
Na3 Na 0.62500 0.12500 0.12500 1.00000
Na4 Na 0.12500 0.12500 0.62500 1.00000
C1 C 0.62500 0.12500 0.62500 1.00000
C2 C 0.62500 0.62500 0.62500 1.00000
C3 C 0.12500 0.62500 0.62500 1.00000
C4 C 0.62500 0.62500 0.12500 1.00000
I1 I 0.04575 0.45425 0.04575 1.00000
I2 I 0.45425 0.04575 0.45425 1.00000
I3 I 0.45425 0.45425 0.04575 1.00000
I4 I 0.04575 0.04575 0.45425 1.00000
I5 I 0.45425 0.04575 0.04575 1.00000
I6 I 0.04575 0.45425 0.45425 1.00000
I7 I 0.20425 0.79575 0.20425 1.00000
I8 I 0.79575 0.20425 0.79575 1.00000
I9 I 0.79575 0.79575 0.20425 1.00000
I10 I 0.20425 0.20425 0.79575 1.00000
I11 I 0.79575 0.20425 0.20425 1.00000
I12 I 0.20425 0.79575 0.79575 1.00000
N1 N 0.66930 0.99211 0.66930 1.00000
N2 N 0.66930 0.66930 0.66930 1.00000
N3 N 0.99211 0.66930 0.66930 1.00000
N4 N 0.66930 0.66930 0.99211 1.00000
N5 N 0.58070 0.25789 0.58070 1.00000
N6 N 0.58070 0.58070 0.58070 1.00000
N7 N 0.25789 0.58070 0.58070 1.00000
N8 N 0.58070 0.58070 0.25789 1.00000
