K4NdS8
Alexandria ALEXAlex-ID: agm097639738 · 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
AB4C8_1356_spg6
K2S3 KNdS2 KS3
2025-06-19 12:47:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097639738).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097639738
data_agm097639738
_cell_length_a 4.78892
_cell_length_b 9.25531
_cell_length_c 10.45380
_cell_angle_alpha 114.59815
_cell_angle_beta 91.50745
_cell_angle_gamma 89.62593
_cell_volume 421.14405
_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 0.95447 0.86359 0.75856 1.00000
K2 K 0.93226 0.02847 0.48549 1.00000
K3 K 0.94058 0.39871 0.88472 1.00000
K4 K 0.92500 0.49747 0.37451 1.00000
Nd1 Nd 0.46355 0.06197 0.13991 1.00000
S1 S 0.40736 0.26677 0.42649 1.00000
S2 S 0.44566 0.15077 0.91609 1.00000
S3 S 0.44051 0.81373 0.53424 1.00000
S4 S 0.72678 0.76808 0.98749 1.00000
S5 S 0.42225 0.34963 0.11393 1.00000
S6 S 0.43783 0.25198 0.61871 1.00000
S7 S 0.96266 0.92055 0.16536 1.00000
S8 S 0.44107 0.62828 0.59450 1.00000
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