CsK2NbS4
Alexandria ALEXAlex-ID: agm004774574 · 空间群: I2_12_12_1 (#24)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_598_spg24
K3NbS4 Cs3NbS4
2023-01-30 19:56:45.186521
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004774574).
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
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# CIF generated by HEAS from Alexandria entry agm004774574
data_agm004774574
_cell_length_a 9.23062
_cell_length_b 9.22452
_cell_length_c 8.19743
_cell_angle_alpha 116.33047
_cell_angle_beta 116.40901
_cell_angle_gamma 88.27949
_cell_volume 547.99715
_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 0.99274 0.49272 0.99274 1.00000
Cs2 Cs 0.00686 0.50688 0.50684 1.00000
K1 K 0.46978 0.96978 0.96978 1.00000
K2 K 0.53040 0.03043 0.53044 1.00000
K3 K 0.00036 0.99961 0.36000 1.00000
K4 K 0.49966 0.50043 0.14002 1.00000
Nb1 Nb 0.49988 0.50016 0.63336 1.00000
Nb2 Nb 0.00016 0.99987 0.86667 1.00000
S1 S 0.15614 0.85459 0.02707 1.00000
S2 S 0.64488 0.34443 0.47288 1.00000
S3 S 0.35460 0.65611 0.48365 1.00000
S4 S 0.84446 0.14490 0.01648 1.00000
S5 S 0.66999 0.68004 0.97762 1.00000
S6 S 0.81996 0.83009 0.52240 1.00000
S7 S 0.33010 0.32002 0.62772 1.00000
S8 S 0.18003 0.16995 0.87234 1.00000
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