PC
Alexandria ALEXAlex-ID: agm006211925 · 空间群: Pbcm (#57)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_140_spg57
C P
2023-11-07 20:54:33.537075
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006211925).
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 agm006211925
data_agm006211925
_cell_length_a 5.19603
_cell_length_b 7.16121
_cell_length_c 9.51862
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 354.18674
_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
P1 P 0.25000 0.62859 0.15394 1.00000
P2 P 0.75000 0.37141 0.84606 1.00000
P3 P 0.25000 0.12859 0.84606 1.00000
P4 P 0.75000 0.87141 0.15394 1.00000
P5 P 0.25000 0.86841 0.37002 1.00000
P6 P 0.75000 0.13159 0.62998 1.00000
P7 P 0.25000 0.36841 0.62998 1.00000
P8 P 0.75000 0.63159 0.37002 1.00000
P9 P 0.00000 0.75000 0.73155 1.00000
P10 P 0.50000 0.25000 0.26845 1.00000
P11 P 0.00000 0.25000 0.26845 1.00000
P12 P 0.50000 0.75000 0.73155 1.00000
C1 C 0.25000 0.10989 0.34231 1.00000
C2 C 0.75000 0.89011 0.65769 1.00000
C3 C 0.25000 0.60989 0.65769 1.00000
C4 C 0.75000 0.39011 0.34231 1.00000
C5 C 0.25000 0.38922 0.19758 1.00000
C6 C 0.75000 0.61078 0.80242 1.00000
C7 C 0.25000 0.88922 0.80242 1.00000
C8 C 0.75000 0.11078 0.19758 1.00000
C9 C 0.00000 0.75000 0.26311 1.00000
C10 C 0.50000 0.25000 0.73689 1.00000
C11 C 0.00000 0.25000 0.73689 1.00000
C12 C 0.50000 0.75000 0.26311 1.00000
