Cs(MnI3)4
Alexandria ALEXAlex-ID: agm003591014 · 空间群: Im-3 (#204)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_14_spg204
CsI4 MnI2
2022-04-05 16:49:59.866849
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003591014).
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 agm003591014
data_agm003591014
_cell_length_a 9.32381
_cell_length_b 9.32386
_cell_length_c 9.32385
_cell_angle_alpha 109.47420
_cell_angle_beta 109.47378
_cell_angle_gamma 109.47352
_cell_volume 623.90832
_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 1.00000 0.00000 1.00000 1.00000
Mn1 Mn 0.99999 0.49999 1.00000 1.00000
Mn2 Mn 0.49999 0.00001 1.00000 1.00000
Mn3 Mn 0.49999 0.49999 0.49999 1.00000
Mn4 Mn 0.00001 0.99999 0.50000 1.00000
I1 I 0.80788 0.30578 0.11368 1.00000
I2 I 0.30578 0.49789 0.19212 1.00000
I3 I 0.88633 0.19212 0.69423 1.00000
I4 I 0.30577 0.11369 0.80788 1.00000
I5 I 0.11368 0.80788 0.30577 1.00000
I6 I 0.69422 0.50211 0.80788 1.00000
I7 I 0.49789 0.19211 0.30578 1.00000
I8 I 0.50211 0.80788 0.69422 1.00000
I9 I 0.69424 0.88634 0.19213 1.00000
I10 I 0.80788 0.69422 0.50211 1.00000
I11 I 0.19211 0.30577 0.49789 1.00000
I12 I 0.19212 0.69423 0.88633 1.00000
获取直接链接