Ba4Li(BN2)3
Alexandria ALEXAlex-ID: agm003216396 · Space group: Im-3m (#229)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D6_6_spg229
Li3BN2 Ba3(BN2)2
2021-12-05 03:31:39.421831
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003216396).
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 agm003216396
data_agm003216396
_cell_length_a 6.86509
_cell_length_b 6.86509
_cell_length_c 6.86509
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 249.06758
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
Ba3 Ba 0.00000 0.50000 0.00000 1.00000
Ba4 Ba 0.50000 0.00000 0.00000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
B1 B 0.00000 0.50000 0.50000 1.00000
B2 B 0.50000 0.00000 0.50000 1.00000
B3 B 0.50000 0.50000 0.00000 1.00000
N1 N 0.00000 0.32875 0.32875 1.00000
N2 N 0.00000 0.67125 0.67125 1.00000
N3 N 0.32875 0.00000 0.32875 1.00000
N4 N 0.67125 0.00000 0.67125 1.00000
N5 N 0.32875 0.32875 0.00000 1.00000
N6 N 0.67125 0.67125 0.00000 1.00000
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