InS7
Alexandria ALEXAlex-ID: agm032164959 · 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
AB7_208_spg1
InS12 In2S3
2024-09-25 12:05:30.624780
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032164959).
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 agm032164959
data_agm032164959
_cell_length_a 6.94451
_cell_length_b 8.32207
_cell_length_c 10.13782
_cell_angle_alpha 110.33636
_cell_angle_beta 88.50888
_cell_angle_gamma 91.81040
_cell_volume 549.02697
_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
In1 In 0.82054 0.65190 0.84520 1.00000
In2 In 0.14743 0.00551 0.05857 1.00000
S1 S 0.27782 0.98785 0.55862 1.00000
S2 S 0.25349 0.14582 0.30475 1.00000
S3 S 0.01789 0.67191 0.60018 1.00000
S4 S 0.81619 0.32272 0.52859 1.00000
S5 S 0.59107 0.86800 0.00337 1.00000
S6 S 0.12661 0.69346 0.96089 1.00000
S7 S 0.71454 0.24595 0.97840 1.00000
S8 S 0.23942 0.19911 0.92464 1.00000
S9 S 0.83932 0.50296 0.43633 1.00000
S10 S 0.62126 0.41019 0.69574 1.00000
S11 S 0.33180 0.93200 0.35134 1.00000
S12 S 0.99577 0.92117 0.60857 1.00000
S13 S 0.75327 0.08667 0.09895 1.00000
S14 S 0.45358 0.35478 0.04586 1.00000
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