LaSc(WN3)2
Alexandria ALEXAlex-ID: agm016337995 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_543_spg15
ScWN3 LaWN3
2024-12-03 13:13:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016337995).
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 agm016337995
data_agm016337995
_cell_length_a 7.18679
_cell_length_b 7.18679
_cell_length_c 6.00124
_cell_angle_alpha 77.04341
_cell_angle_beta 102.95659
_cell_angle_gamma 96.39258
_cell_volume 293.77260
_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
La1 La 0.69347 0.69347 0.25000 1.00000
La2 La 0.30653 0.30653 0.75000 1.00000
Sc1 Sc 0.08229 0.08229 0.25000 1.00000
Sc2 Sc 0.91771 0.91771 0.75000 1.00000
W1 W 0.62012 0.19123 0.27929 1.00000
W2 W 0.19123 0.62012 0.22071 1.00000
W3 W 0.37988 0.80877 0.72071 1.00000
W4 W 0.80877 0.37988 0.77929 1.00000
N1 N 0.79860 0.00398 0.36891 1.00000
N2 N 0.00398 0.79860 0.13109 1.00000
N3 N 0.20140 0.99602 0.63109 1.00000
N4 N 0.99602 0.20140 0.86891 1.00000
N5 N 0.37797 0.09702 0.18547 1.00000
N6 N 0.09702 0.37797 0.31453 1.00000
N7 N 0.62203 0.90298 0.81453 1.00000
N8 N 0.90298 0.62203 0.68547 1.00000
N9 N 0.62524 0.34369 0.50668 1.00000
N10 N 0.34369 0.62524 0.99332 1.00000
N11 N 0.37476 0.65631 0.49332 1.00000
N12 N 0.65631 0.37476 0.00668 1.00000
获取直接链接