Ga6BiI12
Alexandria ALEXAlex-ID: agm006111556 · 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_148_spg148
Ga2I3 BiI3
2023-08-26 01:30:08.719341
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111556).
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 agm006111556
data_agm006111556
_cell_length_a 10.77574
_cell_length_b 10.77575
_cell_length_c 10.77575
_cell_angle_alpha 109.74270
_cell_angle_beta 109.74272
_cell_angle_gamma 109.74269
_cell_volume 953.40322
_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
Ga1 Ga 0.96009 0.16253 0.24563 1.00000
Ga2 Ga 0.83747 0.75437 0.03991 1.00000
Ga3 Ga 0.75437 0.03991 0.83747 1.00000
Ga4 Ga 0.03991 0.83747 0.75437 1.00000
Ga5 Ga 0.16253 0.24563 0.96009 1.00000
Ga6 Ga 0.24563 0.96009 0.16253 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
I1 I 0.62817 0.47372 0.85281 1.00000
I2 I 0.47372 0.85281 0.62817 1.00000
I3 I 0.85281 0.62817 0.47372 1.00000
I4 I 0.37183 0.52628 0.14719 1.00000
I5 I 0.52628 0.14719 0.37183 1.00000
I6 I 0.14719 0.37183 0.52628 1.00000
I7 I 0.25654 0.09403 0.78557 1.00000
I8 I 0.21443 0.74346 0.90597 1.00000
I9 I 0.90597 0.21443 0.74346 1.00000
I10 I 0.74346 0.90597 0.21443 1.00000
I11 I 0.78557 0.25654 0.09403 1.00000
I12 I 0.09403 0.78557 0.25654 1.00000
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