Ba5NCl4
Alexandria ALEXAlex-ID: agm003661074 · Space group: I4 (#79)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
Ba2NCl Ba BaCl2
2022-04-07 15:29:06.546749
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661074).
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 agm003661074
data_agm003661074
_cell_length_a 6.32579
_cell_length_b 7.72142
_cell_length_c 7.72142
_cell_angle_alpha 80.34043
_cell_angle_beta 65.81863
_cell_angle_gamma 65.81863
_cell_volume 313.86318
_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 0.90927 0.35153 0.83171 1.00000
Ba2 Ba 0.26080 0.83171 0.64847 1.00000
Ba3 Ba 0.74098 0.16829 0.35153 1.00000
Ba4 Ba 0.09252 0.64847 0.16829 1.00000
Ba5 Ba 0.48747 1.00000 1.00000 1.00000
N1 N 0.02152 0.00000 0.00000 1.00000
Cl1 Cl 0.40817 0.39931 0.78322 1.00000
Cl2 Cl 0.80748 0.78322 0.60069 1.00000
Cl3 Cl 0.19139 0.21678 0.39931 1.00000
Cl4 Cl 0.59070 0.60069 0.21678 1.00000
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