K2AlH8(SO6)2
Alexandria ALEXAlex-ID: agm006295348 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8E12_0_spg14
KAl(SO4)2 AlH11SO10 AlHO2 S8O K2SO4
2025-02-05 11:25:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006295348).
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 agm006295348
data_agm006295348
_cell_length_a 5.64329
_cell_length_b 9.34919
_cell_length_c 11.75430
_cell_angle_alpha 90.00000
_cell_angle_beta 103.00807
_cell_angle_gamma 90.00000
_cell_volume 604.24411
_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
K1 K 0.84019 0.96961 0.14091 1.00000
K2 K 0.15981 0.46961 0.35909 1.00000
K3 K 0.15981 0.03039 0.85909 1.00000
K4 K 0.84019 0.53039 0.64091 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
H1 H 0.27299 0.93043 0.36391 1.00000
H2 H 0.72701 0.43043 0.13609 1.00000
H3 H 0.72701 0.06957 0.63609 1.00000
H4 H 0.27299 0.56957 0.86391 1.00000
H5 H 0.24953 0.10398 0.34618 1.00000
H6 H 0.75047 0.60398 0.15382 1.00000
H7 H 0.75047 0.89602 0.65382 1.00000
H8 H 0.24953 0.39602 0.84618 1.00000
H9 H 0.31436 0.82536 0.62958 1.00000
H10 H 0.68564 0.32536 0.87042 1.00000
H11 H 0.68564 0.17464 0.37042 1.00000
H12 H 0.31436 0.67464 0.12958 1.00000
H13 H 0.26069 0.78088 0.49673 1.00000
H14 H 0.73931 0.28088 0.00327 1.00000
H15 H 0.73931 0.21912 0.50327 1.00000
H16 H 0.26069 0.71912 0.99673 1.00000
S1 S 0.63929 0.74705 0.35162 1.00000
S2 S 0.36071 0.24705 0.14838 1.00000
S3 S 0.36071 0.25295 0.64838 1.00000
S4 S 0.63929 0.75295 0.85162 1.00000
O1 O 0.76950 0.88847 0.38873 1.00000
O2 O 0.23050 0.38847 0.11127 1.00000
O3 O 0.23050 0.11153 0.61127 1.00000
O4 O 0.76950 0.61153 0.88873 1.00000
O5 O 0.77128 0.62532 0.41592 1.00000
O6 O 0.22872 0.12532 0.08408 1.00000
O7 O 0.22872 0.37468 0.58408 1.00000
O8 O 0.77128 0.87468 0.91592 1.00000
O9 O 0.38541 0.75836 0.37229 1.00000
O10 O 0.61459 0.25836 0.12771 1.00000
O11 O 0.61459 0.24164 0.62771 1.00000
O12 O 0.38541 0.74164 0.87229 1.00000
O13 O 0.61850 0.73303 0.22181 1.00000
O14 O 0.38150 0.23303 0.27819 1.00000
O15 O 0.38150 0.26697 0.77819 1.00000
O16 O 0.61850 0.76697 0.72181 1.00000
O17 O 0.17569 0.01744 0.37578 1.00000
O18 O 0.82431 0.51744 0.12422 1.00000
O19 O 0.82431 0.98256 0.62422 1.00000
O20 O 0.17569 0.48256 0.87578 1.00000
O21 O 0.18337 0.82766 0.55636 1.00000
O22 O 0.81663 0.32766 0.94364 1.00000
O23 O 0.81663 0.17234 0.44364 1.00000
O24 O 0.18337 0.67234 0.05636 1.00000
