K3Mn2Cl7
Alexandria ALEXAlex-ID: agm005242265 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_1_spg139
K2Mn3Cl8 K2MnCl4
2023-04-21 13:15:53.915388
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242265).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005242265
data_agm005242265
_cell_length_a 13.33045
_cell_length_b 13.33045
_cell_length_c 13.33045
_cell_angle_alpha 158.11168
_cell_angle_beta 158.11168
_cell_angle_gamma 31.14905
_cell_volume 328.98734
_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 0.00000 1.00000
K2 K 0.18111 0.18111 0.00000 1.00000
K3 K 0.81889 0.81889 0.00000 1.00000
Mn1 Mn 0.39948 0.39948 0.00000 1.00000
Mn2 Mn 0.60052 0.60052 0.00000 1.00000
Cl1 Cl 0.90328 0.40328 0.50000 1.00000
Cl2 Cl 0.40328 0.90328 0.50000 1.00000
Cl3 Cl 0.09672 0.59672 0.50000 1.00000
Cl4 Cl 0.59672 0.09672 0.50000 1.00000
Cl5 Cl 0.69685 0.69685 0.00000 1.00000
Cl6 Cl 0.50000 0.50000 0.00000 1.00000
Cl7 Cl 0.30315 0.30315 0.00000 1.00000
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