Cs12Au5I2
Alexandria ALEXAlex-ID: agm005669140 · 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
A2B5C12_263_spg12
Cs2Au CsI
2023-06-27 13:51:22.322503
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669140).
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 agm005669140
data_agm005669140
_cell_length_a 10.08041
_cell_length_b 10.86578
_cell_length_c 13.14855
_cell_angle_alpha 100.68366
_cell_angle_beta 89.99999
_cell_angle_gamma 117.63650
_cell_volume 1247.62015
_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
Cs1 Cs 0.92404 0.84807 0.20246 1.00000
Cs2 Cs 0.05975 0.61741 0.84245 1.00000
Cs3 Cs 0.55767 0.61741 0.84245 1.00000
Cs4 Cs 0.12283 0.73797 0.50845 1.00000
Cs5 Cs 0.61515 0.73797 0.50845 1.00000
Cs6 Cs 0.56835 0.13669 0.83455 1.00000
Cs7 Cs 0.43165 0.86331 0.16545 1.00000
Cs8 Cs 0.87717 0.26203 0.49155 1.00000
Cs9 Cs 0.38485 0.26203 0.49155 1.00000
Cs10 Cs 0.94025 0.38259 0.15755 1.00000
Cs11 Cs 0.44233 0.38259 0.15755 1.00000
Cs12 Cs 0.07596 0.15193 0.79754 1.00000
Au1 Au 0.25288 0.50577 0.63570 1.00000
Au2 Au 0.25178 0.50356 0.99920 1.00000
Au3 Au 0.00000 0.00000 0.50000 1.00000
Au4 Au 0.74822 0.49644 0.00080 1.00000
Au5 Au 0.74712 0.49423 0.36430 1.00000
I1 I 0.76632 0.00000 1.00000 1.00000
I2 I 0.23368 1.00000 0.00000 1.00000
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