Pm7I12Cl
Alexandria ALEXAlex-ID: agm005808201 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_6_spg148
Pm2Cl3 Pm PmI2
2023-07-15 17:13:54.359529
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808201).
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 agm005808201
data_agm005808201
_cell_length_a 9.77978
_cell_length_b 9.77978
_cell_length_c 9.77978
_cell_angle_alpha 107.96218
_cell_angle_beta 107.96219
_cell_angle_gamma 107.96218
_cell_volume 757.61627
_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
Pm1 Pm 0.95519 0.68908 0.88665 1.00000
Pm2 Pm 0.31092 0.11334 0.04481 1.00000
Pm3 Pm 0.11334 0.04481 0.31092 1.00000
Pm4 Pm 0.50000 0.50000 0.50000 1.00000
Pm5 Pm 0.88665 0.95519 0.68908 1.00000
Pm6 Pm 0.68908 0.88666 0.95519 1.00000
Pm7 Pm 0.04481 0.31092 0.11335 1.00000
I1 I 0.92442 0.31264 0.77563 1.00000
I2 I 0.68736 0.22437 0.07558 1.00000
I3 I 0.47830 0.15007 0.39407 1.00000
I4 I 0.84993 0.60593 0.52170 1.00000
I5 I 0.22437 0.07558 0.68736 1.00000
I6 I 0.60593 0.52170 0.84993 1.00000
I7 I 0.39407 0.47830 0.15007 1.00000
I8 I 0.77563 0.92442 0.31264 1.00000
I9 I 0.15007 0.39407 0.47830 1.00000
I10 I 0.52170 0.84993 0.60593 1.00000
I11 I 0.31264 0.77563 0.92442 1.00000
I12 I 0.07558 0.68736 0.22437 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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