Ba2N4Cl5
Alexandria ALEXAlex-ID: agm005669490 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_1000_spg2
N2Cl N2 BaCl2
2023-06-24 10:21:37.999670
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669490).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005669490
data_agm005669490
_cell_length_a 9.91106
_cell_length_b 9.84767
_cell_length_c 5.55066
_cell_angle_alpha 104.29223
_cell_angle_beta 104.20439
_cell_angle_gamma 41.46945
_cell_volume 346.11051
_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 0.17271 0.16821 0.68063 1.00000
Ba2 Ba 0.82729 0.83179 0.31937 1.00000
N1 N 0.46931 0.32012 0.37326 1.00000
N2 N 0.53069 0.67988 0.62674 1.00000
N3 N 0.69149 0.52295 0.62842 1.00000
N4 N 0.30851 0.47705 0.37158 1.00000
Cl1 Cl 0.58073 0.05478 0.80889 1.00000
Cl2 Cl 0.41927 0.94522 0.19111 1.00000
Cl3 Cl 0.00000 0.00000 0.50000 1.00000
Cl4 Cl 0.04855 0.58581 0.80842 1.00000
Cl5 Cl 0.95145 0.41419 0.19158 1.00000
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