Nd4AsSe3
Alexandria ALEXAlex-ID: agm002136451 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_3_spg139
Nd4AsSe3
2018-05-27 01:50:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002136451).
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 agm002136451
data_agm002136451
_cell_length_a 5.99055
_cell_length_b 5.99055
_cell_length_c 7.35715
_cell_angle_alpha 65.97889
_cell_angle_beta 65.97889
_cell_angle_gamma 89.99930
_cell_volume 215.88491
_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
As1 As 0.75000 0.25000 0.50000 1.00000
Nd1 Nd 0.99308 0.49308 0.01383 1.00000
Nd2 Nd 0.50692 0.00692 0.98617 1.00000
Nd3 Nd 0.75000 0.75000 0.50000 1.00000
Nd4 Nd 0.25000 0.25000 0.50000 1.00000
Se1 Se 1.00000 0.00000 0.00000 1.00000
Se2 Se 0.50000 0.50000 1.00000 1.00000
Se3 Se 0.25000 0.75000 0.50000 1.00000
