PH11S(NO4)2
Alexandria ALEXAlex-ID: agm005233779 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8E11_1_spg7
PH11S(NO4)2
2023-05-30 03:53:58.094507
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233779).
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 agm005233779
data_agm005233779
_cell_length_a 7.38797
_cell_length_b 7.68900
_cell_length_c 9.80952
_cell_angle_alpha 52.70101
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 443.27594
_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 0.93940 0.14671 0.25538 1.00000
P2 P 0.06060 0.14671 0.75538 1.00000
H1 H 0.24746 0.02315 0.97754 1.00000
H2 H 0.48340 0.28179 0.75369 1.00000
H3 H 0.54380 0.50735 0.55741 1.00000
H4 H 0.70325 0.36911 0.70888 1.00000
H5 H 0.03244 0.49296 0.76773 1.00000
H6 H 0.53931 0.51106 0.72876 1.00000
H7 H 0.17349 0.90979 0.38200 1.00000
H8 H 0.73123 0.09946 0.11604 1.00000
H9 H 0.18900 0.65296 0.77199 1.00000
H10 H 0.04824 0.49912 0.93878 1.00000
H11 H 0.96262 0.71406 0.74779 1.00000
H12 H 0.75254 0.02315 0.47754 1.00000
H13 H 0.51660 0.28179 0.25369 1.00000
H14 H 0.45620 0.50735 0.05741 1.00000
H15 H 0.29675 0.36911 0.20888 1.00000
H16 H 0.82651 0.90979 0.88200 1.00000
H17 H 0.26877 0.09946 0.61604 1.00000
H18 H 0.96756 0.49296 0.26773 1.00000
H19 H 0.46069 0.51106 0.22876 1.00000
H20 H 0.81100 0.65296 0.27199 1.00000
H21 H 0.95176 0.49912 0.43878 1.00000
H22 H 0.03738 0.71406 0.24779 1.00000
S1 S 0.43277 0.85874 0.24056 1.00000
S2 S 0.56723 0.85874 0.74056 1.00000
N1 N 0.56749 0.41636 0.68841 1.00000
N2 N 0.05880 0.59062 0.80579 1.00000
N3 N 0.43251 0.41636 0.18841 1.00000
N4 N 0.94120 0.59062 0.30579 1.00000
O1 O 0.22959 0.15632 0.84764 1.00000
O2 O 0.94057 0.34607 0.67607 1.00000
O3 O 0.53097 0.06432 0.10990 1.00000
O4 O 0.36876 0.86368 0.38269 1.00000
O5 O 0.86557 0.14169 0.10713 1.00000
O6 O 0.03523 0.92453 0.39407 1.00000
O7 O 0.44771 0.66366 0.81453 1.00000
O8 O 0.72776 0.83949 0.65624 1.00000
O9 O 0.77041 0.15632 0.34764 1.00000
O10 O 0.05943 0.34607 0.17607 1.00000
O11 O 0.46903 0.06432 0.60990 1.00000
O12 O 0.63124 0.86368 0.88269 1.00000
O13 O 0.13443 0.14169 0.60713 1.00000
O14 O 0.96477 0.92453 0.89407 1.00000
O15 O 0.55229 0.66366 0.31453 1.00000
O16 O 0.27224 0.83949 0.15624 1.00000
