Pa2Si2Os2C
Alexandria ALEXAlex-ID: agm004544809 · 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
AB2C2D2_158_spg12
Pa4Si6Os7 Pa2Si5Os3 C PaC
2022-06-22 01:18:36.149852
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004544809).
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 agm004544809
data_agm004544809
_cell_length_a 4.06765
_cell_length_b 5.87871
_cell_length_c 5.76120
_cell_angle_alpha 73.14393
_cell_angle_beta 69.32778
_cell_angle_gamma 69.75932
_cell_volume 118.70444
_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
Pa1 Pa 0.56440 0.17281 0.69838 1.00000
Pa2 Pa 0.43560 0.82719 0.30162 1.00000
Si1 Si 0.15191 0.38006 0.31613 1.00000
Si2 Si 0.84809 0.61994 0.68387 1.00000
Os1 Os 0.20667 0.68428 0.90238 1.00000
Os2 Os 0.79333 0.31572 0.09762 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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