CsSbI4
Alexandria ALEXAlex-ID: agm005733332 · 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_3464_spg12
Cs3Sb2I9 SbI3
2023-08-05 04:18:54.741237
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005733332).
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 agm005733332
data_agm005733332
_cell_length_a 8.85668
_cell_length_b 12.86001
_cell_length_c 8.05045
_cell_angle_alpha 73.29599
_cell_angle_beta 56.62737
_cell_angle_gamma 89.96745
_cell_volume 719.05330
_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 0.86339 0.16469 0.27318 1.00000
Cs2 Cs 0.13661 0.83531 0.72682 1.00000
Sb1 Sb 0.47540 0.79947 0.04922 1.00000
Sb2 Sb 0.52460 0.20053 0.95078 1.00000
I1 I 0.69375 0.83289 0.61249 1.00000
I2 I 0.65269 0.63980 0.17202 1.00000
I3 I 0.74741 0.99989 0.00001 1.00000
I4 I 0.82461 0.35996 0.82799 1.00000
I5 I 0.30625 0.16711 0.38751 1.00000
I6 I 0.34731 0.36020 0.82798 1.00000
I7 I 0.25259 0.00011 0.99999 1.00000
I8 I 0.17539 0.64004 0.17201 1.00000
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