SbPHCl3OF6
Alexandria ALEXAlex-ID: agm006348397 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE3F6_0_spg62
SbH3OF6 Sb3Cl11F4 PH3OF6 POF3 PF5
2024-12-25 04:21:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006348397).
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 agm006348397
data_agm006348397
_cell_length_a 8.73720
_cell_length_b 8.89014
_cell_length_c 13.58387
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1055.12644
_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
Sb1 Sb 0.70305 0.25000 0.44390 1.00000
Sb2 Sb 0.20305 0.75000 0.05610 1.00000
Sb3 Sb 0.29695 0.75000 0.55610 1.00000
Sb4 Sb 0.79695 0.25000 0.94390 1.00000
P1 P 0.22123 0.25000 0.22271 1.00000
P2 P 0.72123 0.75000 0.27729 1.00000
P3 P 0.77877 0.75000 0.77729 1.00000
P4 P 0.27877 0.25000 0.72271 1.00000
H1 H 0.04689 0.25000 0.09725 1.00000
H2 H 0.54689 0.75000 0.40275 1.00000
H3 H 0.95311 0.75000 0.90275 1.00000
H4 H 0.45311 0.25000 0.59725 1.00000
Cl1 Cl 0.39181 0.25000 0.12943 1.00000
Cl2 Cl 0.89181 0.75000 0.37057 1.00000
Cl3 Cl 0.60819 0.75000 0.87057 1.00000
Cl4 Cl 0.10819 0.25000 0.62943 1.00000
Cl5 Cl 0.23869 0.07216 0.30798 1.00000
Cl6 Cl 0.73869 0.92784 0.19202 1.00000
Cl7 Cl 0.76131 0.57216 0.69202 1.00000
Cl8 Cl 0.26131 0.42784 0.80798 1.00000
Cl9 Cl 0.76131 0.92784 0.69202 1.00000
Cl10 Cl 0.26131 0.07216 0.80798 1.00000
Cl11 Cl 0.23869 0.42784 0.30798 1.00000
Cl12 Cl 0.73869 0.57216 0.19202 1.00000
O1 O 0.06416 0.25000 0.17323 1.00000
O2 O 0.56416 0.75000 0.32677 1.00000
O3 O 0.93584 0.75000 0.82677 1.00000
O4 O 0.43584 0.25000 0.67323 1.00000
F1 F 0.77020 0.25000 0.57850 1.00000
F2 F 0.27020 0.75000 0.92150 1.00000
F3 F 0.22980 0.75000 0.42150 1.00000
F4 F 0.72980 0.25000 0.07850 1.00000
F5 F 0.49101 0.25000 0.49577 1.00000
F6 F 0.99101 0.75000 0.00423 1.00000
F7 F 0.50899 0.75000 0.50423 1.00000
F8 F 0.00899 0.25000 0.99577 1.00000
F9 F 0.90942 0.25000 0.39724 1.00000
F10 F 0.40942 0.75000 0.10276 1.00000
F11 F 0.09058 0.75000 0.60276 1.00000
F12 F 0.59058 0.25000 0.89724 1.00000
F13 F 0.61792 0.25000 0.31455 1.00000
F14 F 0.11792 0.75000 0.18545 1.00000
F15 F 0.38208 0.75000 0.68545 1.00000
F16 F 0.88208 0.25000 0.81455 1.00000
F17 F 0.69768 0.03493 0.44585 1.00000
F18 F 0.19768 0.96507 0.05415 1.00000
F19 F 0.30232 0.53493 0.55415 1.00000
F20 F 0.80232 0.46507 0.94585 1.00000
F21 F 0.30232 0.96507 0.55415 1.00000
F22 F 0.80232 0.03493 0.94585 1.00000
F23 F 0.69768 0.46507 0.44585 1.00000
F24 F 0.19768 0.53493 0.05415 1.00000
