Pm6B2SCl3
Alexandria ALEXAlex-ID: agm004635488 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
Pm6S5 Pm3BCl3 Pm PmB4
2022-06-26 10:59:27.384430
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635488).
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 agm004635488
data_agm004635488
_cell_length_a 6.87445
_cell_length_b 6.87445
_cell_length_c 7.34648
_cell_angle_alpha 98.97908
_cell_angle_beta 98.97908
_cell_angle_gamma 119.99840
_cell_volume 285.64936
_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 0.93149 0.58050 0.79494 1.00000
Pm2 Pm 0.71688 0.71688 0.20454 1.00000
Pm3 Pm 0.06851 0.41950 0.20506 1.00000
Pm4 Pm 0.58050 0.93149 0.79494 1.00000
Pm5 Pm 0.28312 0.28312 0.79546 1.00000
Pm6 Pm 0.41950 0.06851 0.20506 1.00000
B1 B 0.33327 0.66673 0.00000 1.00000
B2 B 0.66673 0.33327 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.16663 0.83337 0.50000 1.00000
Cl2 Cl 0.83337 0.16663 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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