CeH8(SO6)2
Alexandria ALEXAlex-ID: agm005235870 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8D12_15_spg70
Ce(SO4)2 H2O
2024-10-18 12:52:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235870).
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 agm005235870
data_agm005235870
_cell_length_a 5.77607
_cell_length_b 6.76595
_cell_length_c 13.76971
_cell_angle_alpha 84.86364
_cell_angle_beta 77.89299
_cell_angle_gamma 64.73228
_cell_volume 475.81736
_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
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Ce2 Ce 0.75000 0.50000 0.50000 1.00000
H1 H 0.73149 0.74546 0.13984 1.00000
H2 H 0.61679 0.25454 0.86016 1.00000
H3 H 0.52305 0.74546 0.86016 1.00000
H4 H 0.12867 0.25454 0.13984 1.00000
H5 H 0.01851 0.75454 0.36016 1.00000
H6 H 0.13321 0.24546 0.63984 1.00000
H7 H 0.22695 0.75454 0.63984 1.00000
H8 H 0.62133 0.24546 0.36016 1.00000
H9 H 0.66863 0.95020 0.20522 1.00000
H10 H 0.82405 0.04980 0.79478 1.00000
H11 H 0.38117 0.95020 0.79478 1.00000
H12 H 0.12615 0.04980 0.20522 1.00000
H13 H 0.08137 0.54980 0.29478 1.00000
H14 H 0.92595 0.45020 0.70522 1.00000
H15 H 0.36883 0.54980 0.70522 1.00000
H16 H 0.62385 0.45020 0.29478 1.00000
S1 S 0.05799 0.50000 0.88403 1.00000
S2 S 0.44201 0.50000 0.11597 1.00000
S3 S 0.69201 0.00000 0.61597 1.00000
S4 S 0.30799 0.00000 0.38403 1.00000
O1 O 0.08640 0.30565 0.95008 1.00000
O2 O 0.34213 0.69435 0.04992 1.00000
O3 O 0.60795 0.30565 0.04992 1.00000
O4 O 0.96352 0.69435 0.95008 1.00000
O5 O 0.66360 0.19435 0.54992 1.00000
O6 O 0.40787 0.80565 0.45008 1.00000
O7 O 0.14205 0.19435 0.45008 1.00000
O8 O 0.78648 0.80565 0.54992 1.00000
O9 O 0.31739 0.45778 0.82271 1.00000
O10 O 0.59788 0.54222 0.17729 1.00000
O11 O 0.22483 0.45778 0.17729 1.00000
O12 O 0.85990 0.54222 0.82271 1.00000
O13 O 0.43261 0.04222 0.67729 1.00000
O14 O 0.15212 0.95778 0.32271 1.00000
O15 O 0.52517 0.04222 0.32271 1.00000
O16 O 0.89010 0.95778 0.67729 1.00000
O17 O 0.76120 0.87940 0.13920 1.00000
O18 O 0.77981 0.12060 0.86080 1.00000
O19 O 0.35939 0.87940 0.86080 1.00000
O20 O 0.09960 0.12060 0.13920 1.00000
O21 O 0.98880 0.62060 0.36080 1.00000
O22 O 0.97019 0.37940 0.63920 1.00000
O23 O 0.39061 0.62060 0.63920 1.00000
O24 O 0.65040 0.37940 0.36080 1.00000
