Ba6HN2
Alexandria ALEXAlex-ID: agm005689897 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_990_spg12
Ba3N BaH2 Ba2N
2023-07-14 12:58:41.200516
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689897).
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 agm005689897
data_agm005689897
_cell_length_a 8.60602
_cell_length_b 8.60602
_cell_length_c 9.95817
_cell_angle_alpha 70.89047
_cell_angle_beta 70.89047
_cell_angle_gamma 28.15390
_cell_volume 327.58065
_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 0.95237 0.95237 0.79721 1.00000
Ba2 Ba 0.29182 0.29182 0.12313 1.00000
Ba3 Ba 0.70818 0.70818 0.87687 1.00000
Ba4 Ba 0.35955 0.35955 0.55461 1.00000
Ba5 Ba 0.64045 0.64045 0.44539 1.00000
Ba6 Ba 0.04763 0.04763 0.20279 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
N1 N 0.33662 0.33662 0.83381 1.00000
N2 N 0.66338 0.66338 0.16619 1.00000
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