Nd7GaCl12
Alexandria ALEXAlex-ID: agm005777550 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_30_spg148
Nd2Cl5 Nd2Cl3 Nd3GaCl3
2023-07-15 16:30:15.121087
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777550).
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 agm005777550
data_agm005777550
_cell_length_a 9.72052
_cell_length_b 9.18503
_cell_length_c 9.18503
_cell_angle_alpha 108.26024
_cell_angle_beta 110.65663
_cell_angle_gamma 110.65663
_cell_volume 621.81981
_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
Nd1 Nd 0.12329 0.78320 0.08472 1.00000
Nd2 Nd 0.96143 0.08472 0.30152 1.00000
Nd3 Nd 0.65991 0.69848 0.78320 1.00000
Nd4 Nd 0.50000 0.00000 0.00000 1.00000
Nd5 Nd 0.34009 0.30152 0.21680 1.00000
Nd6 Nd 0.03857 0.91528 0.69848 1.00000
Nd7 Nd 0.87671 0.21680 0.91528 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.21902 0.52537 0.13979 1.00000
Cl2 Cl 0.92078 0.13979 0.61443 1.00000
Cl3 Cl 0.61190 0.77700 0.08694 1.00000
Cl4 Cl 0.47504 0.08694 0.30994 1.00000
Cl5 Cl 0.30635 0.38557 0.52537 1.00000
Cl6 Cl 0.16510 0.69006 0.77700 1.00000
Cl7 Cl 0.83490 0.30994 0.22300 1.00000
Cl8 Cl 0.69365 0.61443 0.47463 1.00000
Cl9 Cl 0.52496 0.91306 0.69006 1.00000
Cl10 Cl 0.38810 0.22300 0.91306 1.00000
Cl11 Cl 0.07922 0.86021 0.38557 1.00000
Cl12 Cl 0.78098 0.47463 0.86021 1.00000
