Ba3(AlN2)2
Alexandria ALEXAlex-ID: agm005657230 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_14_spg15
Ba3(AlN2)2
2023-06-27 18:47:22.763183
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657230).
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 agm005657230
data_agm005657230
_cell_length_a 5.97873
_cell_length_b 7.54392
_cell_length_c 7.54392
_cell_angle_alpha 73.88449
_cell_angle_beta 92.72076
_cell_angle_gamma 92.72076
_cell_volume 326.30685
_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 0.07634 0.26274 0.99032 1.00000
Ba2 Ba 0.42366 0.00968 0.73726 1.00000
Ba3 Ba 0.92366 0.73726 0.00968 1.00000
Ba4 Ba 0.57634 0.99032 0.26274 1.00000
Ba5 Ba 0.75000 0.39651 0.60349 1.00000
Ba6 Ba 0.25000 0.60349 0.39651 1.00000
Al1 Al 0.56367 0.40573 0.16950 1.00000
Al2 Al 0.93633 0.83050 0.59427 1.00000
Al3 Al 0.43633 0.59427 0.83050 1.00000
Al4 Al 0.06367 0.16950 0.40573 1.00000
N1 N 0.52097 0.33749 0.93583 1.00000
N2 N 0.97903 0.06417 0.66251 1.00000
N3 N 0.47903 0.66251 0.06417 1.00000
N4 N 0.02097 0.93583 0.33749 1.00000
N5 N 0.87038 0.36573 0.26294 1.00000
N6 N 0.62962 0.73706 0.63427 1.00000
N7 N 0.12962 0.63427 0.73706 1.00000
N8 N 0.37038 0.26294 0.36573 1.00000
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