KNdS14
Alexandria ALEXAlex-ID: agm005757484 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_134_spg74
NdS2 KS5 NdS18
2023-07-23 13:30:48.955116
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757484).
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 agm005757484
data_agm005757484
_cell_length_a 11.10960
_cell_length_b 11.10960
_cell_length_c 11.10960
_cell_angle_alpha 127.86998
_cell_angle_beta 105.34619
_cell_angle_gamma 96.97740
_cell_volume 968.49869
_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
K1 K 0.70232 0.25000 0.45232 1.00000
K2 K 0.29768 0.75000 0.54768 1.00000
Nd1 Nd 0.00000 0.50000 0.00000 1.00000
Nd2 Nd 0.00000 0.00000 0.50000 1.00000
S1 S 0.71305 0.81773 0.89532 1.00000
S2 S 0.28695 0.18227 0.10468 1.00000
S3 S 0.42242 0.31773 0.10468 1.00000
S4 S 0.57758 0.68227 0.89532 1.00000
S5 S 0.09460 0.42782 0.66678 1.00000
S6 S 0.90540 0.57218 0.33322 1.00000
S7 S 0.26104 0.92782 0.33322 1.00000
S8 S 0.73896 0.07218 0.66678 1.00000
S9 S 0.16529 0.36196 0.80333 1.00000
S10 S 0.83471 0.63804 0.19667 1.00000
S11 S 0.05863 0.86196 0.19667 1.00000
S12 S 0.94137 0.13804 0.80333 1.00000
S13 S 0.68340 0.09455 0.05163 1.00000
S14 S 0.31660 0.36822 0.41115 1.00000
S15 S 0.54292 0.59455 0.41115 1.00000
S16 S 0.45708 0.86822 0.05163 1.00000
S17 S 0.31660 0.90545 0.94837 1.00000
S18 S 0.68340 0.63178 0.58885 1.00000
S19 S 0.45708 0.40545 0.58885 1.00000
S20 S 0.54292 0.13178 0.94837 1.00000
S21 S 0.28677 0.70940 0.22908 1.00000
S22 S 0.71323 0.94232 0.42263 1.00000
S23 S 0.98032 0.20940 0.42263 1.00000
S24 S 0.01968 0.44232 0.22908 1.00000
S25 S 0.71323 0.29060 0.77092 1.00000
S26 S 0.28677 0.05768 0.57737 1.00000
S27 S 0.01968 0.79060 0.57737 1.00000
S28 S 0.98032 0.55768 0.77092 1.00000
