Ba4NaN
Alexandria ALEXAlex-ID: agm005773388 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_3004_spg62
Ba3NaN Ba
2023-07-30 23:52:54.277948
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773388).
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 agm005773388
data_agm005773388
_cell_length_a 8.75364
_cell_length_b 11.41607
_cell_length_c 13.12413
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99999
_cell_volume 1311.52292
_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 0.25000 0.93666 0.40583 1.00000
Ba2 Ba 0.75000 0.06334 0.59417 1.00000
Ba3 Ba 0.48022 0.81485 0.06754 1.00000
Ba4 Ba 0.25000 0.55930 0.22219 1.00000
Ba5 Ba 0.75000 0.43666 0.09417 1.00000
Ba6 Ba 0.01978 0.81485 0.06754 1.00000
Ba7 Ba 0.25000 0.56334 0.90583 1.00000
Ba8 Ba 0.98022 0.31485 0.43246 1.00000
Ba9 Ba 0.98022 0.18515 0.93246 1.00000
Ba10 Ba 0.75000 0.05930 0.27781 1.00000
Ba11 Ba 0.01978 0.68515 0.56754 1.00000
Ba12 Ba 0.75000 0.44070 0.77781 1.00000
Ba13 Ba 0.51978 0.18515 0.93246 1.00000
Ba14 Ba 0.25000 0.94070 0.72219 1.00000
Ba15 Ba 0.48022 0.68515 0.56754 1.00000
Ba16 Ba 0.51978 0.31485 0.43246 1.00000
Na1 Na 0.25000 0.18589 0.18306 1.00000
Na2 Na 0.75000 0.81411 0.81694 1.00000
Na3 Na 0.25000 0.31411 0.68306 1.00000
Na4 Na 0.75000 0.68589 0.31694 1.00000
N1 N 0.75000 0.31468 0.93328 1.00000
N2 N 0.25000 0.81468 0.56672 1.00000
N3 N 0.75000 0.18532 0.43328 1.00000
N4 N 0.25000 0.68532 0.06672 1.00000
