CsSrI3
Alexandria ALEXAlex-ID: agm003147828 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_3943_spg15
CsSrI3
2023-03-26 22:24:13.275908
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003147828).
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 agm003147828
data_agm003147828
_cell_length_a 21.54888
_cell_length_b 11.89756
_cell_length_c 11.89756
_cell_angle_alpha 103.08293
_cell_angle_beta 135.89110
_cell_angle_gamma 44.10890
_cell_volume 1185.54257
_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 0.18842 0.46288 0.31510 1.00000
Cs2 Cs 0.31158 0.81510 0.96288 1.00000
Cs3 Cs 0.81158 0.53712 0.68490 1.00000
Cs4 Cs 0.68842 0.18490 0.03712 1.00000
I1 I 0.41308 0.73845 0.76534 1.00000
I2 I 0.08692 0.26534 0.23845 1.00000
I3 I 0.58692 0.26155 0.23466 1.00000
I4 I 0.91308 0.73466 0.76155 1.00000
I5 I 0.02730 0.01753 0.86290 1.00000
I6 I 0.47270 0.36290 0.51753 1.00000
I7 I 0.97270 0.98247 0.13710 1.00000
I8 I 0.52730 0.63710 0.48247 1.00000
I9 I 0.97548 0.35859 0.52815 1.00000
I10 I 0.52452 0.02815 0.85859 1.00000
I11 I 0.02452 0.64141 0.47185 1.00000
I12 I 0.47548 0.97185 0.14141 1.00000
Sr1 Sr 0.75000 0.16572 0.66572 1.00000
Sr2 Sr 0.25000 0.83428 0.33428 1.00000
Sr3 Sr 0.75000 0.82914 0.32914 1.00000
Sr4 Sr 0.25000 0.17086 0.67086 1.00000
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