Na2B3C
Alexandria ALEXAlex-ID: agm006173545 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4206_spg8
NaB13C2 Na C
2023-09-09 04:55:29.645379
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006173545).
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 agm006173545
data_agm006173545
_cell_length_a 11.71755
_cell_length_b 11.71755
_cell_length_c 10.07831
_cell_angle_alpha 106.57348
_cell_angle_beta 106.57348
_cell_angle_gamma 13.83584
_cell_volume 316.95934
_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 0.40124 0.40124 0.80268 1.00000
Na2 Na 0.50046 0.50046 0.50130 1.00000
Na3 Na 0.19821 0.19821 0.39971 1.00000
Na4 Na 0.30067 0.30067 0.09488 1.00000
Na5 Na 0.00048 0.00048 0.99995 1.00000
Na6 Na 0.09986 0.09986 0.70241 1.00000
Na7 Na 0.80113 0.80113 0.60114 1.00000
Na8 Na 0.90030 0.90030 0.29817 1.00000
Na9 Na 0.59859 0.59859 0.19821 1.00000
Na10 Na 0.69952 0.69952 0.90231 1.00000
B1 B 0.92417 0.92417 0.59819 1.00000
B2 B 0.07745 0.07745 0.40505 1.00000
B3 B 0.01202 0.01202 0.27240 1.00000
B4 B 0.99171 0.99171 0.73408 1.00000
B5 B 0.88171 0.88171 0.01109 1.00000
B6 B 0.81521 0.81521 0.88055 1.00000
B7 B 0.77166 0.77166 0.29206 1.00000
B8 B 0.68222 0.68222 0.61708 1.00000
B9 B 0.61907 0.61907 0.48966 1.00000
B10 B 0.58581 0.58581 0.92309 1.00000
B11 B 0.31579 0.31579 0.38084 1.00000
B12 B 0.42108 0.42108 0.08948 1.00000
B13 B 0.37997 0.37997 0.50898 1.00000
B14 B 0.22456 0.22456 0.70154 1.00000
B15 B 0.17960 0.17960 0.10948 1.00000
C1 C 0.71198 0.71198 0.17293 1.00000
C2 C 0.52295 0.52295 0.79716 1.00000
C3 C 0.48176 0.48176 0.21028 1.00000
C4 C 0.11723 0.11723 0.98607 1.00000
C5 C 0.28357 0.28357 0.81921 1.00000
