K4Ni(AsS4)2
Alexandria ALEXAlex-ID: agm020152113 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D8_46_spg2
KAsS3 K3AsS4 KAsS2 Ni3S4
2025-01-07 05:00:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020152113).
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 agm020152113
data_agm020152113
_cell_length_a 6.54189
_cell_length_b 6.93908
_cell_length_c 9.62388
_cell_angle_alpha 84.23816
_cell_angle_beta 84.09366
_cell_angle_gamma 85.32325
_cell_volume 431.23785
_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 0.27454 0.34273 0.13149 1.00000
K2 K 0.74324 0.23105 0.49716 1.00000
K3 K 0.25676 0.76895 0.50284 1.00000
K4 K 0.72546 0.65727 0.86851 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
As1 As 0.82500 0.73120 0.25662 1.00000
As2 As 0.17500 0.26880 0.74338 1.00000
S1 S 0.69199 0.97221 0.11454 1.00000
S2 S 0.76774 0.45052 0.19419 1.00000
S3 S 0.14101 0.81704 0.17328 1.00000
S4 S 0.75678 0.75048 0.48122 1.00000
S5 S 0.24322 0.24952 0.51878 1.00000
S6 S 0.85899 0.18296 0.82672 1.00000
S7 S 0.23226 0.54948 0.80581 1.00000
S8 S 0.30801 0.02779 0.88546 1.00000
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