KMn(GeI4)2
Alexandria ALEXAlex-ID: agm004898596 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_453_spg2
Mn(GeI3)2 K2MnI4 GeI4 GeI2
2023-01-08 21:26:35.182031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004898596).
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 agm004898596
data_agm004898596
_cell_length_a 8.25154
_cell_length_b 7.24766
_cell_length_c 9.74095
_cell_angle_alpha 100.87547
_cell_angle_beta 98.10062
_cell_angle_gamma 78.69185
_cell_volume 557.70670
_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
K1 K 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Ge1 Ge 0.39287 0.44117 0.83367 1.00000
Ge2 Ge 0.60713 0.55883 0.16633 1.00000
I1 I 0.21087 0.82159 0.18389 1.00000
I2 I 0.71207 0.78853 0.02230 1.00000
I3 I 0.91004 0.28158 0.21540 1.00000
I4 I 0.78913 0.17841 0.81611 1.00000
I5 I 0.28793 0.21147 0.97770 1.00000
I6 I 0.08996 0.71842 0.78460 1.00000
I7 I 0.66906 0.72173 0.43620 1.00000
I8 I 0.33094 0.27827 0.56380 1.00000
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