NaNCl2
Alexandria ALEXAlex-ID: agm005692864 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9360_spg12
NCl NaCl
2023-07-13 06:37:02.714963
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692864).
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 agm005692864
data_agm005692864
_cell_length_a 3.29312
_cell_length_b 8.46671
_cell_length_c 7.92392
_cell_angle_alpha 71.20983
_cell_angle_beta 89.99992
_cell_angle_gamma 101.21394
_cell_volume 204.69826
_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
Na1 Na 0.44075 0.88150 0.39836 1.00000
Na2 Na 0.55925 0.11850 0.60164 1.00000
N1 N 0.33668 0.67336 0.24118 1.00000
N2 N 0.66332 0.32664 0.75882 1.00000
Cl1 Cl 0.80678 0.61355 0.18909 1.00000
Cl2 Cl 0.19322 0.38645 0.81091 1.00000
Cl3 Cl 0.91564 0.83128 0.69713 1.00000
Cl4 Cl 0.08436 0.16872 0.30287 1.00000
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