ZnS18
Alexandria ALEXAlex-ID: agm067875804 · 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
AB18_25_spg1
ZnS18
2025-01-10 14:29:36.773770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067875804).
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 agm067875804
data_agm067875804
_cell_length_a 8.40489
_cell_length_b 8.09761
_cell_length_c 11.36568
_cell_angle_alpha 81.01230
_cell_angle_beta 67.00831
_cell_angle_gamma 94.31302
_cell_volume 695.41220
_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
Zn1 Zn 0.94794 0.14364 0.12377 1.00000
S1 S 0.80103 0.87125 0.77487 1.00000
S2 S 0.42131 0.18218 0.44686 1.00000
S3 S 0.99802 0.74753 0.12801 1.00000
S4 S 0.14619 0.00991 0.33743 1.00000
S5 S 0.52288 0.58805 0.74885 1.00000
S6 S 0.07056 0.28865 0.78679 1.00000
S7 S 0.25235 0.52452 0.61459 1.00000
S8 S 0.73196 0.77375 0.64109 1.00000
S9 S 0.88177 0.29529 0.69953 1.00000
S10 S 0.85574 0.27355 0.29602 1.00000
S11 S 0.34820 0.96589 0.39056 1.00000
S12 S 0.25699 0.84899 0.06230 1.00000
S13 S 0.88669 0.91882 0.04357 1.00000
S14 S 0.30148 0.67044 0.72231 1.00000
S15 S 0.69831 0.09275 0.81363 1.00000
S16 S 0.00786 0.39145 0.94058 1.00000
S17 S 0.62365 0.34079 0.29588 1.00000
S18 S 0.24704 0.07257 0.13335 1.00000
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