Na3RuN2
Alexandria ALEXAlex-ID: agm005290705 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_693_spg141
Na Ru NaN3
2023-05-09 20:29:01.360534
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290705).
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 agm005290705
data_agm005290705
_cell_length_a 9.87819
_cell_length_b 9.87819
_cell_length_c 9.87819
_cell_angle_alpha 125.92366
_cell_angle_beta 125.92366
_cell_angle_gamma 80.01365
_cell_volume 610.28161
_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 0.12591 0.62591 0.50000 1.00000
Na2 Na 0.62409 0.62409 0.00000 1.00000
Na3 Na 0.37409 0.87409 0.50000 1.00000
Na4 Na 0.37591 0.37591 0.00000 1.00000
Na5 Na 0.52358 0.47642 0.50000 1.00000
Na6 Na 0.97642 0.02358 0.50000 1.00000
Na7 Na 0.77358 0.22642 0.00000 1.00000
Na8 Na 0.22642 0.77358 0.00000 1.00000
Na9 Na 0.52358 0.02358 0.04716 1.00000
Na10 Na 0.97642 0.47642 0.95284 1.00000
Na11 Na 0.77358 0.77358 0.54716 1.00000
Na12 Na 0.22642 0.22642 0.45284 1.00000
Ru1 Ru 0.82552 0.32552 0.50000 1.00000
Ru2 Ru 0.92448 0.92448 0.00000 1.00000
Ru3 Ru 0.67448 0.17448 0.50000 1.00000
Ru4 Ru 0.07552 0.07552 0.00000 1.00000
N1 N 0.88845 0.57262 0.68416 1.00000
N2 N 0.88845 0.20429 0.31584 1.00000
N3 N 0.86155 0.04571 0.18416 1.00000
N4 N 0.86155 0.67738 0.81584 1.00000
N5 N 0.42738 0.11155 0.31584 1.00000
N6 N 0.79571 0.11155 0.68416 1.00000
N7 N 0.95429 0.13845 0.81584 1.00000
N8 N 0.32262 0.13845 0.18416 1.00000
