Ba4N2Cl
Alexandria ALEXAlex-ID: agm003450102 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6_spg74
Ba2N Ba2NCl
2022-02-18 07:39:22.354977
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003450102).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003450102
data_agm003450102
_cell_length_a 8.66366
_cell_length_b 8.66360
_cell_length_c 8.67171
_cell_angle_alpha 119.99973
_cell_angle_beta 119.86044
_cell_angle_gamma 90.06785
_cell_volume 460.94473
_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 0.85727 0.14329 0.28614 1.00000
Ba2 Ba 0.39274 0.60671 0.21386 1.00000
Ba3 Ba 0.85715 0.57115 0.71389 1.00000
Ba4 Ba 0.85645 0.14295 0.71329 1.00000
Ba5 Ba 0.42965 0.14315 0.28670 1.00000
Ba6 Ba 0.39286 0.17886 0.78612 1.00000
Ba7 Ba 0.39355 0.60705 0.78672 1.00000
Ba8 Ba 0.82034 0.60685 0.21330 1.00000
N1 N 0.62500 0.37499 0.74998 1.00000
N2 N 0.62500 0.87501 0.25000 1.00000
N3 N 0.62500 0.37499 0.25000 1.00000
N4 N 0.12498 0.37499 0.74998 1.00000
Cl1 Cl 0.24919 0.74918 0.49999 1.00000
Cl2 Cl 0.00082 0.00082 0.00001 1.00000
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