In6SbI12
Alexandria ALEXAlex-ID: agm006111738 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_235_spg148
InI2 Sb
2023-08-25 20:07:45.095998
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111738).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006111738
data_agm006111738
_cell_length_a 9.99200
_cell_length_b 9.99200
_cell_length_c 9.99201
_cell_angle_alpha 69.19387
_cell_angle_beta 69.19389
_cell_angle_gamma 69.19386
_cell_volume 841.25721
_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 0.17569 0.29282 0.53204 1.00000
In2 In 0.70718 0.46796 0.82431 1.00000
In3 In 0.46796 0.82431 0.70718 1.00000
In4 In 0.82431 0.70718 0.46796 1.00000
In5 In 0.29282 0.53204 0.17569 1.00000
In6 In 0.53204 0.17569 0.29282 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
I1 I 0.49157 0.15542 0.62905 1.00000
I2 I 0.15542 0.62905 0.49157 1.00000
I3 I 0.62905 0.49157 0.15542 1.00000
I4 I 0.50843 0.84458 0.37095 1.00000
I5 I 0.84458 0.37095 0.50843 1.00000
I6 I 0.37095 0.50843 0.84458 1.00000
I7 I 0.12742 0.95479 0.68779 1.00000
I8 I 0.31221 0.87258 0.04521 1.00000
I9 I 0.04521 0.31221 0.87258 1.00000
I10 I 0.87258 0.04521 0.31221 1.00000
I11 I 0.68779 0.12742 0.95479 1.00000
I12 I 0.95479 0.68779 0.12742 1.00000
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