InSbI4
Alexandria ALEXAlex-ID: agm003747713 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_98_spg12
InI2 SbI3 Sb
2022-04-18 14:40:16.662897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003747713).
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 agm003747713
data_agm003747713
_cell_length_a 6.31076
_cell_length_b 10.33839
_cell_length_c 10.32916
_cell_angle_alpha 105.02011
_cell_angle_beta 90.00000
_cell_angle_gamma 107.77080
_cell_volume 617.52964
_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 0.21841 0.43682 0.28997 1.00000
In2 In 0.78159 0.56318 0.71003 1.00000
Sb1 Sb 0.10226 0.20453 0.67468 1.00000
Sb2 Sb 0.89774 0.79547 0.32532 1.00000
I1 I 0.05002 0.10005 0.33888 1.00000
I2 I 0.14594 0.29188 0.96134 1.00000
I3 I 0.74332 0.48664 0.35052 1.00000
I4 I 0.60535 0.21070 0.65187 1.00000
I5 I 0.39465 0.78930 0.34813 1.00000
I6 I 0.25668 0.51336 0.64948 1.00000
I7 I 0.85406 0.70812 0.03866 1.00000
I8 I 0.94998 0.89995 0.66112 1.00000
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