Ba(NiN)2
Alexandria ALEXAlex-ID: agm003205373 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_400_spg12
Ni BaN2
2021-12-03 21:08:44.839910
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003205373).
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
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# CIF generated by HEAS from Alexandria entry agm003205373
data_agm003205373
_cell_length_a 6.19256
_cell_length_b 6.20645
_cell_length_c 8.73793
_cell_angle_alpha 90.00000
_cell_angle_beta 45.12861
_cell_angle_gamma 59.92580
_cell_volume 168.29235
_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 0.00000 0.00000 0.25000 1.00000
Ba2 Ba 0.00000 0.00000 0.75000 1.00000
Ni1 Ni 0.73957 0.50000 0.63021 1.00000
Ni2 Ni 0.26043 0.50000 0.36979 1.00000
Ni3 Ni 0.26043 0.23957 0.86979 1.00000
Ni4 Ni 0.73957 0.76043 0.13021 1.00000
N1 N 0.66374 0.50000 0.16813 1.00000
N2 N 0.33626 0.50000 0.83187 1.00000
N3 N 0.33626 0.16374 0.33187 1.00000
N4 N 0.66374 0.83626 0.66813 1.00000
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