MnI2Cl
Alexandria ALEXAlex-ID: agm005697909 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9048_spg33
MnI2 I MnCl2
2023-07-11 22:15:14.513897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697909).
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 agm005697909
data_agm005697909
_cell_length_a 6.45450
_cell_length_b 7.02681
_cell_length_c 11.27318
_cell_angle_alpha 90.01305
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00000
_cell_volume 511.28981
_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 1.00000 0.25002 0.60200 1.00000
Mn2 Mn 0.00000 0.74998 0.39800 1.00000
Mn3 Mn 0.50000 0.24998 0.89800 1.00000
Mn4 Mn 0.50000 0.75002 0.10200 1.00000
I1 I 0.73034 0.92732 0.92036 1.00000
I2 I 0.26966 0.07268 0.07964 1.00000
I3 I 0.23034 0.57268 0.57964 1.00000
I4 I 0.76966 0.42732 0.42036 1.00000
I5 I 0.73028 0.42729 0.07960 1.00000
I6 I 0.26972 0.57271 0.92040 1.00000
I7 I 0.23028 0.07271 0.42040 1.00000
I8 I 0.76972 0.92729 0.57960 1.00000
Cl1 Cl 0.24990 0.63653 0.25001 1.00000
Cl2 Cl 0.75010 0.36347 0.74999 1.00000
Cl3 Cl 0.74990 0.86347 0.24999 1.00000
Cl4 Cl 0.25010 0.13653 0.75001 1.00000
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