Ca3Y3N5
Alexandria ALEXAlex-ID: agm005291236 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C5_116_spg2
Ca3N2 YN
2023-05-09 04:13:16.598589
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291236).
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 agm005291236
data_agm005291236
_cell_length_a 6.13924
_cell_length_b 7.06394
_cell_length_c 12.37486
_cell_angle_alpha 124.43678
_cell_angle_beta 100.39011
_cell_angle_gamma 107.48295
_cell_volume 378.01685
_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
Ca1 Ca 0.80602 0.69233 0.60522 1.00000
Ca2 Ca 0.19398 0.30767 0.39478 1.00000
Ca3 Ca 0.17216 0.32945 0.91007 1.00000
Ca4 Ca 0.82784 0.67055 0.08993 1.00000
Ca5 Ca 0.47456 0.49978 0.24328 1.00000
Ca6 Ca 0.52544 0.50022 0.75672 1.00000
Y1 Y 0.18054 0.85618 0.94392 1.00000
Y2 Y 0.81946 0.14382 0.05608 1.00000
Y3 Y 0.81522 0.12722 0.57366 1.00000
Y4 Y 0.18478 0.87278 0.42634 1.00000
Y5 Y 0.52122 0.04334 0.75680 1.00000
Y6 Y 0.47878 0.95666 0.24320 1.00000
N1 N 0.81637 0.91972 0.83694 1.00000
N2 N 0.18363 0.08028 0.16306 1.00000
N3 N 0.50711 0.23346 0.48953 1.00000
N4 N 0.49289 0.76654 0.51047 1.00000
N5 N 0.83859 0.40498 0.81623 1.00000
N6 N 0.16141 0.59502 0.18377 1.00000
N7 N 0.15788 0.05619 0.65177 1.00000
N8 N 0.84212 0.94381 0.34823 1.00000
N9 N 0.49603 0.21542 0.98275 1.00000
N10 N 0.50397 0.78458 0.01725 1.00000
