Rb2PH3SO8
Alexandria ALEXAlex-ID: agm006315652 · 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
ABC2D3E8_12_spg7
Rb2PH3SO8
2025-01-26 01:59:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006315652).
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 agm006315652
data_agm006315652
_cell_length_a 7.56433
_cell_length_b 7.61827
_cell_length_c 9.94836
_cell_angle_alpha 90.00000
_cell_angle_beta 129.28034
_cell_angle_gamma 90.00000
_cell_volume 443.76382
_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
Rb1 Rb 0.61375 0.93763 0.53941 1.00000
Rb2 Rb 0.40445 0.55831 0.11967 1.00000
Rb3 Rb 0.61375 0.06237 0.03941 1.00000
Rb4 Rb 0.40445 0.44169 0.61967 1.00000
P1 P 0.85909 0.44595 0.58393 1.00000
P2 P 0.85909 0.55405 0.08393 1.00000
H1 H 0.98613 0.25776 0.80817 1.00000
H2 H 0.11363 0.66789 0.70797 1.00000
H3 H 0.90081 0.22302 0.45582 1.00000
H4 H 0.98613 0.74224 0.30817 1.00000
H5 H 0.11363 0.33211 0.20797 1.00000
H6 H 0.90081 0.77698 0.95582 1.00000
S1 S 0.15548 0.06186 0.07364 1.00000
S2 S 0.15548 0.93814 0.57364 1.00000
O1 O 0.34267 0.93304 0.15247 1.00000
O2 O 0.66364 0.57183 0.49771 1.00000
O3 O 0.84132 0.29418 0.68252 1.00000
O4 O 0.18399 0.20451 0.98409 1.00000
O5 O 0.86250 0.35484 0.44199 1.00000
O6 O 0.10120 0.53304 0.72222 1.00000
O7 O 0.92810 0.02501 0.44370 1.00000
O8 O 0.15986 0.85712 0.71374 1.00000
O9 O 0.84132 0.70582 0.18252 1.00000
O10 O 0.18399 0.79549 0.48409 1.00000
O11 O 0.34267 0.06696 0.65247 1.00000
O12 O 0.66364 0.42817 0.99771 1.00000
O13 O 0.10120 0.46696 0.22222 1.00000
O14 O 0.15986 0.14288 0.21374 1.00000
O15 O 0.86250 0.64516 0.94199 1.00000
O16 O 0.92810 0.97499 0.94370 1.00000
