Mn2CdI6
Alexandria ALEXAlex-ID: agm005677253 · 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
AB2C6_1188_spg12
CdI2 MnI2
2023-07-12 22:05:44.716054
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677253).
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
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# CIF generated by HEAS from Alexandria entry agm005677253
data_agm005677253
_cell_length_a 4.44190
_cell_length_b 7.56469
_cell_length_c 12.55421
_cell_angle_alpha 111.12786
_cell_angle_beta 89.89068
_cell_angle_gamma 107.06540
_cell_volume 373.59867
_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
Mn1 Mn 0.82447 0.65354 0.26408 1.00000
Mn2 Mn 0.17553 0.34646 0.73592 1.00000
Cd1 Cd 1.00000 0.00000 0.00000 1.00000
I1 I 0.32023 0.64617 0.38921 1.00000
I2 I 0.67977 0.35383 0.61079 1.00000
I3 I 0.00031 0.99832 0.76571 1.00000
I4 I 0.66027 0.32160 0.06535 1.00000
I5 I 0.99969 0.00168 0.23429 1.00000
I6 I 0.33972 0.67840 0.93465 1.00000
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