PrNdAs2(SCl)4
Alexandria ALEXAlex-ID: agm010348907 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E4_0_spg14
NdSCl As2S3 PrCl3
2024-08-25 00:11:02.395503
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010348907).
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 agm010348907
data_agm010348907
_cell_length_a 9.20282
_cell_length_b 8.22422
_cell_length_c 18.60547
_cell_angle_alpha 77.17792
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1373.05996
_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
Pr1 Pr 0.85845 0.38031 0.24698 1.00000
Pr2 Pr 0.35845 0.61969 0.25302 1.00000
Pr3 Pr 0.14155 0.61969 0.75302 1.00000
Pr4 Pr 0.64155 0.38031 0.74698 1.00000
Nd1 Nd 0.85657 0.87313 0.24427 1.00000
Nd2 Nd 0.35657 0.12687 0.25573 1.00000
Nd3 Nd 0.14343 0.12687 0.75573 1.00000
Nd4 Nd 0.64343 0.87313 0.74427 1.00000
As1 As 0.02807 0.21829 0.06539 1.00000
As2 As 0.52807 0.78171 0.43461 1.00000
As3 As 0.97193 0.78171 0.93461 1.00000
As4 As 0.47193 0.21829 0.56539 1.00000
As5 As 0.17538 0.78272 0.43222 1.00000
As6 As 0.67538 0.21728 0.06778 1.00000
As7 As 0.82462 0.21728 0.56778 1.00000
As8 As 0.32462 0.78272 0.93222 1.00000
S1 S 0.15789 0.84477 0.30834 1.00000
S2 S 0.65789 0.15523 0.19166 1.00000
S3 S 0.84211 0.15523 0.69166 1.00000
S4 S 0.34211 0.84477 0.80834 1.00000
S5 S 0.35106 0.57752 0.44016 1.00000
S6 S 0.85106 0.42248 0.05984 1.00000
S7 S 0.64894 0.42248 0.55984 1.00000
S8 S 0.14894 0.57752 0.94016 1.00000
S9 S 0.35077 0.98133 0.43916 1.00000
S10 S 0.85077 0.01867 0.06084 1.00000
S11 S 0.64923 0.01867 0.56084 1.00000
S12 S 0.14923 0.98133 0.93916 1.00000
S13 S 0.05469 0.15543 0.18906 1.00000
S14 S 0.55469 0.84457 0.31094 1.00000
S15 S 0.94531 0.84457 0.81094 1.00000
S16 S 0.44531 0.15543 0.68906 1.00000
Cl1 Cl 0.85869 0.57368 0.35431 1.00000
Cl2 Cl 0.35869 0.42632 0.14569 1.00000
Cl3 Cl 0.14131 0.42632 0.64569 1.00000
Cl4 Cl 0.64131 0.57368 0.85431 1.00000
Cl5 Cl 0.54043 0.34227 0.32206 1.00000
Cl6 Cl 0.04043 0.65773 0.17794 1.00000
Cl7 Cl 0.45957 0.65773 0.67794 1.00000
Cl8 Cl 0.95957 0.34227 0.82206 1.00000
Cl9 Cl 0.85888 0.07341 0.35215 1.00000
Cl10 Cl 0.35888 0.92659 0.14785 1.00000
Cl11 Cl 0.14112 0.92659 0.64785 1.00000
Cl12 Cl 0.64112 0.07341 0.85215 1.00000
Cl13 Cl 0.67133 0.65582 0.18037 1.00000
Cl14 Cl 0.17133 0.34418 0.31963 1.00000
Cl15 Cl 0.32867 0.34418 0.81963 1.00000
Cl16 Cl 0.82867 0.65582 0.68037 1.00000
