In3S13
Alexandria ALEXAlex-ID: agm009296170 · 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
A3B13_44_spg1
InS12 In2S3
2024-03-18 13:58:57.192444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009296170).
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 agm009296170
data_agm009296170
_cell_length_a 7.82192
_cell_length_b 9.03180
_cell_length_c 9.12314
_cell_angle_alpha 104.15585
_cell_angle_beta 101.56563
_cell_angle_gamma 115.33922
_cell_volume 529.46715
_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 0.59857 0.86302 0.53502 1.00000
In2 In 0.70339 0.11369 0.13519 1.00000
In3 In 0.30581 0.34647 0.37623 1.00000
S1 S 0.07051 0.94876 0.47727 1.00000
S2 S 0.62826 0.11731 0.74615 1.00000
S3 S 0.10881 0.29723 0.95970 1.00000
S4 S 0.78092 0.38361 0.34963 1.00000
S5 S 0.57261 0.67777 0.09524 1.00000
S6 S 0.89673 0.80680 0.58255 1.00000
S7 S 0.45195 0.98352 0.86256 1.00000
S8 S 0.02810 0.12769 0.08186 1.00000
S9 S 0.56851 0.26553 0.44803 1.00000
S10 S 0.05787 0.17239 0.51360 1.00000
S11 S 0.50798 0.85699 0.23780 1.00000
S12 S 0.43355 0.43464 0.09880 1.00000
S13 S 0.28643 0.60460 0.50036 1.00000
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