ClO6
Alexandria ALEXAlex-ID: agm005229524 · 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
AB6_121_spg62
ClO6
2023-04-16 23:29:31.298875
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229524).
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 agm005229524
data_agm005229524
_cell_length_a 6.17650
_cell_length_b 8.22037
_cell_length_c 8.79379
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 446.48776
_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
Cl1 Cl 0.38117 0.54661 0.25000 1.00000
Cl2 Cl 0.88117 0.95339 0.25000 1.00000
Cl3 Cl 0.61883 0.45339 0.75000 1.00000
Cl4 Cl 0.11883 0.04661 0.75000 1.00000
O1 O 0.21724 0.41369 0.25000 1.00000
O2 O 0.71724 0.08631 0.25000 1.00000
O3 O 0.78276 0.58631 0.75000 1.00000
O4 O 0.28276 0.91369 0.75000 1.00000
O5 O 0.59442 0.47646 0.25000 1.00000
O6 O 0.09442 0.02354 0.25000 1.00000
O7 O 0.40558 0.52354 0.75000 1.00000
O8 O 0.90558 0.97646 0.75000 1.00000
O9 O 0.34649 0.64496 0.11371 1.00000
O10 O 0.84649 0.85504 0.38629 1.00000
O11 O 0.65351 0.35504 0.61371 1.00000
O12 O 0.15351 0.14496 0.88629 1.00000
O13 O 0.65351 0.35504 0.88629 1.00000
O14 O 0.15351 0.14496 0.61371 1.00000
O15 O 0.34649 0.64496 0.38629 1.00000
O16 O 0.84649 0.85504 0.11371 1.00000
O17 O 0.46597 0.05707 0.03456 1.00000
O18 O 0.96597 0.44293 0.46544 1.00000
O19 O 0.53403 0.94293 0.53456 1.00000
O20 O 0.03403 0.55707 0.96544 1.00000
O21 O 0.53403 0.94293 0.96544 1.00000
O22 O 0.03403 0.55707 0.53456 1.00000
O23 O 0.46597 0.05707 0.46544 1.00000
O24 O 0.96597 0.44293 0.03456 1.00000
