Pm6Si2SeCl3
Alexandria ALEXAlex-ID: agm004598697 · 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_28_spg12
Pm3Si2 Pm3SiSe2 Pm3SiCl3 Pm
2022-06-29 16:06:37.770432
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004598697).
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 agm004598697
data_agm004598697
_cell_length_a 4.20689
_cell_length_b 8.36719
_cell_length_c 9.38473
_cell_angle_alpha 102.65723
_cell_angle_beta 102.95202
_cell_angle_gamma 90.00000
_cell_volume 313.69376
_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 0.33429 0.89557 0.66859 1.00000
Pm2 Pm 0.67258 0.57058 0.34516 1.00000
Pm3 Pm 0.66571 0.10443 0.33141 1.00000
Pm4 Pm 0.00982 0.24371 0.01964 1.00000
Pm5 Pm 0.99018 0.75629 0.98036 1.00000
Pm6 Pm 0.32742 0.42942 0.65484 1.00000
Si1 Si 0.83314 0.66649 0.66628 1.00000
Si2 Si 0.16686 0.33351 0.33372 1.00000
Se1 Se 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.83342 0.16586 0.66684 1.00000
Cl3 Cl 0.16658 0.83414 0.33316 1.00000
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