Cs3Nd7Se12
Alexandria ALEXAlex-ID: agm008201124 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B7C12_13_spg31
Cs3Nd7Se12
2025-04-01 20:21:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008201124).
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 agm008201124
data_agm008201124
_cell_length_a 4.33188
_cell_length_b 13.24595
_cell_length_c 27.12916
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1556.66797
_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
Cs1 Cs 0.00000 0.53748 0.12967 1.00000
Cs2 Cs 0.00000 0.95631 0.86170 1.00000
Cs3 Cs 0.50000 0.04369 0.36170 1.00000
Cs4 Cs 0.50000 0.46252 0.62967 1.00000
Cs5 Cs 0.00000 0.80316 0.47415 1.00000
Cs6 Cs 0.50000 0.19684 0.97415 1.00000
Nd1 Nd 0.00000 0.32681 0.81795 1.00000
Nd2 Nd 0.00000 0.17752 0.18126 1.00000
Nd3 Nd 0.50000 0.82248 0.68126 1.00000
Nd4 Nd 0.50000 0.67319 0.31795 1.00000
Nd5 Nd 0.50000 0.24349 0.49893 1.00000
Nd6 Nd 0.00000 0.75651 0.99893 1.00000
Nd7 Nd 0.00000 0.46746 0.41886 1.00000
Nd8 Nd 0.00000 0.02856 0.58404 1.00000
Nd9 Nd 0.50000 0.97144 0.08404 1.00000
Nd10 Nd 0.50000 0.53254 0.91886 1.00000
Nd11 Nd 0.00000 0.65253 0.78792 1.00000
Nd12 Nd 0.00000 0.84545 0.21183 1.00000
Nd13 Nd 0.50000 0.15455 0.71183 1.00000
Nd14 Nd 0.50000 0.34747 0.28792 1.00000
Se1 Se 0.00000 0.50813 0.30522 1.00000
Se2 Se 0.00000 0.99128 0.69636 1.00000
Se3 Se 0.50000 0.00872 0.19636 1.00000
Se4 Se 0.50000 0.49187 0.80522 1.00000
Se5 Se 0.00000 0.67427 0.67932 1.00000
Se6 Se 0.00000 0.82353 0.32242 1.00000
Se7 Se 0.50000 0.17647 0.82242 1.00000
Se8 Se 0.50000 0.32573 0.17932 1.00000
Se9 Se 0.00000 0.39185 0.51899 1.00000
Se10 Se 0.00000 0.09029 0.48018 1.00000
Se11 Se 0.50000 0.90971 0.98018 1.00000
Se12 Se 0.50000 0.60815 0.01899 1.00000
Se13 Se 0.00000 0.38085 0.92325 1.00000
Se14 Se 0.00000 0.12309 0.07659 1.00000
Se15 Se 0.50000 0.87691 0.57659 1.00000
Se16 Se 0.50000 0.61915 0.42325 1.00000
Se17 Se 0.00000 0.30110 0.71105 1.00000
Se18 Se 0.00000 0.20096 0.28839 1.00000
Se19 Se 0.50000 0.79904 0.78839 1.00000
Se20 Se 0.50000 0.69890 0.21105 1.00000
Se21 Se 0.00000 0.68057 0.89660 1.00000
Se22 Se 0.00000 0.82204 0.10337 1.00000
Se23 Se 0.50000 0.17796 0.60337 1.00000
Se24 Se 0.50000 0.31943 0.39660 1.00000
