Nd12Si5Se28
Alexandria ALEXAlex-ID: agm003250263 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B12C28_0_spg1
Nd2Se3 Nd4(SiSe4)3
2021-12-24 16:49:40.575424
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003250263).
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 agm003250263
data_agm003250263
_cell_length_a 10.60000
_cell_length_b 12.19455
_cell_length_c 12.21988
_cell_angle_alpha 119.85407
_cell_angle_beta 115.69512
_cell_angle_gamma 89.99959
_cell_volume 1186.47814
_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 0.76580 0.21979 0.63326 1.00000
Nd2 Nd 0.77670 0.70140 0.64904 1.00000
Nd3 Nd 0.87191 0.98880 0.21944 1.00000
Nd4 Nd 0.87258 0.52137 0.23805 1.00000
Nd5 Nd 0.35015 0.94065 0.12413 1.00000
Nd6 Nd 0.36292 0.46759 0.13339 1.00000
Nd7 Nd 0.22466 0.82340 0.34738 1.00000
Nd8 Nd 0.22677 0.31474 0.36636 1.00000
Nd9 Nd 0.13754 0.02137 0.77387 1.00000
Nd10 Nd 0.12474 0.53422 0.77748 1.00000
Nd11 Nd 0.63419 0.06474 0.86285 1.00000
Nd12 Nd 0.65584 0.58550 0.87709 1.00000
Si1 Si 0.66612 0.26136 0.32439 1.00000
Si2 Si 0.66618 0.76977 0.33984 1.00000
Si3 Si 0.33232 0.67738 0.66367 1.00000
Si4 Si 0.33456 0.18248 0.67083 1.00000
Si5 Si 0.99846 0.28744 0.00050 1.00000
Se1 Se 0.66536 0.44975 0.32879 1.00000
Se2 Se 0.66777 0.95342 0.33578 1.00000
Se3 Se 0.33967 0.37364 0.68135 1.00000
Se4 Se 0.32717 0.85879 0.65329 1.00000
Se5 Se 0.09334 0.81883 0.83622 1.00000
Se6 Se 0.08562 0.31970 0.84618 1.00000
Se7 Se 0.74288 0.85250 0.90406 1.00000
Se8 Se 0.76214 0.35469 0.91618 1.00000
Se9 Se 0.15317 0.51557 0.23947 1.00000
Se10 Se 0.16474 0.02952 0.25774 1.00000
Se11 Se 0.91211 0.24547 0.14146 1.00000
Se12 Se 0.90900 0.73332 0.17073 1.00000
Se13 Se 0.22525 0.21871 0.08750 1.00000
Se14 Se 0.26276 0.69434 0.09442 1.00000
Se15 Se 0.82976 0.51164 0.73328 1.00000
Se16 Se 0.85959 0.06390 0.77388 1.00000
Se17 Se 0.58168 0.07062 0.09872 1.00000
Se18 Se 0.58834 0.58265 0.11000 1.00000
Se19 Se 0.51062 0.22279 0.39561 1.00000
Se20 Se 0.52727 0.73978 0.43040 1.00000
Se21 Se 0.89673 0.25814 0.46528 1.00000
Se22 Se 0.89168 0.77115 0.49343 1.00000
Se23 Se 0.41630 0.71774 0.89191 1.00000
Se24 Se 0.41937 0.22165 0.89976 1.00000
Se25 Se 0.47536 0.55916 0.57932 1.00000
Se26 Se 0.48128 0.06870 0.58751 1.00000
Se27 Se 0.10326 0.53104 0.51954 1.00000
Se28 Se 0.10636 0.03682 0.52660 1.00000
