Ba11(CN5)2
Alexandria ALEXAlex-ID: agm003250488 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B10C11_0_spg136
Ba2N BaCN2 BaN2
2021-12-24 16:14:00.398215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003250488).
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 agm003250488
data_agm003250488
_cell_length_a 16.48665
_cell_length_b 16.48665
_cell_length_c 4.15087
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1128.24601
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.98103 0.79270 0.50000 1.00000
Ba4 Ba 0.01897 0.20730 0.50000 1.00000
Ba5 Ba 0.51897 0.29270 0.00000 1.00000
Ba6 Ba 0.48103 0.70730 0.00000 1.00000
Ba7 Ba 0.79270 0.98103 0.50000 1.00000
Ba8 Ba 0.20730 0.01897 0.50000 1.00000
Ba9 Ba 0.29270 0.51897 0.00000 1.00000
Ba10 Ba 0.70730 0.48103 0.00000 1.00000
Ba11 Ba 0.67546 0.67546 0.50000 1.00000
Ba12 Ba 0.32454 0.32454 0.50000 1.00000
Ba13 Ba 0.82454 0.17546 0.00000 1.00000
Ba14 Ba 0.17546 0.82454 0.00000 1.00000
Ba15 Ba 0.38200 0.88335 0.50000 1.00000
Ba16 Ba 0.61800 0.11665 0.50000 1.00000
Ba17 Ba 0.11800 0.38335 0.00000 1.00000
Ba18 Ba 0.88200 0.61665 0.00000 1.00000
Ba19 Ba 0.88335 0.38200 0.50000 1.00000
Ba20 Ba 0.11665 0.61800 0.50000 1.00000
Ba21 Ba 0.38335 0.11800 0.00000 1.00000
Ba22 Ba 0.61665 0.88200 0.00000 1.00000
C1 C 0.32195 0.67805 0.50000 1.00000
C2 C 0.67805 0.32195 0.50000 1.00000
C3 C 0.17805 0.17805 0.00000 1.00000
C4 C 0.82195 0.82195 0.00000 1.00000
N1 N 0.09553 0.90447 0.50000 1.00000
N2 N 0.90447 0.09553 0.50000 1.00000
N3 N 0.40447 0.40447 0.00000 1.00000
N4 N 0.59553 0.59553 0.00000 1.00000
N5 N 0.46406 0.18776 0.50000 1.00000
N6 N 0.53594 0.81224 0.50000 1.00000
N7 N 0.03594 0.68776 0.00000 1.00000
N8 N 0.96406 0.31224 0.00000 1.00000
N9 N 0.18776 0.46406 0.50000 1.00000
N10 N 0.81224 0.53594 0.50000 1.00000
N11 N 0.68776 0.03594 0.00000 1.00000
N12 N 0.31224 0.96406 0.00000 1.00000
N13 N 0.26869 0.73131 0.50000 1.00000
N14 N 0.73131 0.26869 0.50000 1.00000
N15 N 0.23131 0.23131 0.00000 1.00000
N16 N 0.76869 0.76869 0.00000 1.00000
N17 N 0.37550 0.62450 0.50000 1.00000
N18 N 0.62450 0.37550 0.50000 1.00000
N19 N 0.12450 0.12450 0.00000 1.00000
N20 N 0.87550 0.87550 0.00000 1.00000
