Mn3PbCl8
Alexandria ALEXAlex-ID: agm005995447 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_17_spg12
PbCl2 MnCl2
2023-09-07 22:59:23.778296
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995447).
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 agm005995447
data_agm005995447
_cell_length_a 7.78994
_cell_length_b 7.78774
_cell_length_c 7.86628
_cell_angle_alpha 120.50302
_cell_angle_beta 89.99998
_cell_angle_gamma 120.00937
_cell_volume 334.80599
_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 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.25964 0.51928 0.78478 1.00000
Cl2 Cl 0.74036 0.48072 0.21522 1.00000
Cl3 Cl 0.29260 0.03290 0.77913 1.00000
Cl4 Cl 0.74030 0.03290 0.77913 1.00000
Cl5 Cl 0.74041 0.48082 0.77923 1.00000
Cl6 Cl 0.25959 0.51918 0.22077 1.00000
Cl7 Cl 0.25970 0.96710 0.22087 1.00000
Cl8 Cl 0.70740 0.96710 0.22087 1.00000
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