CsMgI3
Alexandria ALEXAlex-ID: agm078674841 · 空间群: P6_3cm (#185)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_708_spg173
Cs2MgI4 MgI2
2025-01-09 18:08:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078674841).
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 agm078674841
data_agm078674841
_cell_length_a 14.54378
_cell_length_b 14.54378
_cell_length_c 7.17636
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1314.58648
_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 0.00000 0.33476 0.32180 1.00000
Cs2 Cs 0.66524 0.00000 0.82180 1.00000
Cs3 Cs 0.66524 0.66524 0.32180 1.00000
Cs4 Cs 0.00000 0.66524 0.82180 1.00000
Cs5 Cs 0.33476 0.00000 0.32180 1.00000
Cs6 Cs 0.33476 0.33476 0.82180 1.00000
Mg1 Mg 0.33333 0.66667 0.60791 1.00000
Mg2 Mg 0.66667 0.33333 0.10791 1.00000
Mg3 Mg 0.66667 0.33333 0.60791 1.00000
Mg4 Mg 0.33333 0.66667 0.10791 1.00000
Mg5 Mg 0.00000 0.00000 0.51568 1.00000
Mg6 Mg 0.00000 0.00000 0.01568 1.00000
I1 I 0.17289 0.50557 0.85936 1.00000
I2 I 0.66732 0.17289 0.35936 1.00000
I3 I 0.49443 0.66732 0.85936 1.00000
I4 I 0.82711 0.49443 0.35936 1.00000
I5 I 0.33268 0.82711 0.85936 1.00000
I6 I 0.50557 0.33268 0.35936 1.00000
I7 I 0.50557 0.17289 0.85936 1.00000
I8 I 0.17289 0.66732 0.35936 1.00000
I9 I 0.66732 0.49443 0.85936 1.00000
I10 I 0.49443 0.82711 0.35936 1.00000
I11 I 0.82711 0.33268 0.85936 1.00000
I12 I 0.33268 0.50557 0.35936 1.00000
I13 I 0.00000 0.16071 0.76357 1.00000
I14 I 0.83929 0.00000 0.26357 1.00000
I15 I 0.83929 0.83929 0.76357 1.00000
I16 I 0.00000 0.83929 0.26357 1.00000
I17 I 0.16071 0.00000 0.76357 1.00000
I18 I 0.16071 0.16071 0.26357 1.00000
