PmNdS3
Alexandria ALEXAlex-ID: agm003710116 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_3_spg155
PmNdS3
2022-04-18 00:47:31.603324
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710116).
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 agm003710116
data_agm003710116
_cell_length_a 6.90881
_cell_length_b 6.90881
_cell_length_c 7.91605
_cell_angle_alpha 64.12686
_cell_angle_beta 64.12686
_cell_angle_gamma 60.00000
_cell_volume 282.64598
_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
Pm1 Pm 0.34795 0.34795 0.95615 1.00000
Pm2 Pm 0.65205 0.65205 0.04385 1.00000
Nd1 Nd 0.15062 0.15062 0.54815 1.00000
Nd2 Nd 0.84938 0.84938 0.45185 1.00000
S1 S 0.25368 0.95286 0.24964 1.00000
S2 S 0.95286 0.54383 0.24964 1.00000
S3 S 0.54383 0.25368 0.24964 1.00000
S4 S 0.74632 0.45617 0.75036 1.00000
S5 S 0.04714 0.74632 0.75036 1.00000
S6 S 0.45617 0.04714 0.75036 1.00000
