BaNCl3
Alexandria ALEXAlex-ID: agm005752435 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8286_spg15
NCl BaCl2
2023-07-05 05:47:53.331679
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752435).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005752435
data_agm005752435
_cell_length_a 5.51383
_cell_length_b 12.36046
_cell_length_c 12.36047
_cell_angle_alpha 98.34469
_cell_angle_beta 81.55541
_cell_angle_gamma 81.55540
_cell_volume 812.19144
_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 0.12094 0.57548 0.79086 1.00000
Ba2 Ba 0.37906 0.20914 0.42452 1.00000
Ba3 Ba 0.87906 0.42452 0.20914 1.00000
Ba4 Ba 0.62094 0.79086 0.57548 1.00000
N1 N 0.25000 0.93382 0.06618 1.00000
N2 N 0.75000 0.06618 0.93382 1.00000
N3 N 0.25000 0.20200 0.79800 1.00000
N4 N 0.75000 0.79800 0.20200 1.00000
Cl1 Cl 0.58946 0.67489 0.78906 1.00000
Cl2 Cl 0.91054 0.21094 0.32511 1.00000
Cl3 Cl 0.41054 0.32511 0.21094 1.00000
Cl4 Cl 0.08946 0.78906 0.67489 1.00000
Cl5 Cl 0.87106 0.42778 0.95560 1.00000
Cl6 Cl 0.62894 0.04440 0.57222 1.00000
Cl7 Cl 0.12894 0.57222 0.04440 1.00000
Cl8 Cl 0.37106 0.95560 0.42778 1.00000
Cl9 Cl 0.50276 0.38768 0.61420 1.00000
Cl10 Cl 0.99724 0.38580 0.61232 1.00000
Cl11 Cl 0.49724 0.61232 0.38580 1.00000
Cl12 Cl 0.00276 0.61420 0.38768 1.00000
