CuH10SeO9
Alexandria ALEXAlex-ID: agm003249059 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC9D10_1_spg2
CuH2SeO5 H2O
2021-12-20 05:35:16.612737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249059).
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 agm003249059
data_agm003249059
_cell_length_a 6.11380
_cell_length_b 6.16320
_cell_length_c 11.23353
_cell_angle_alpha 77.56387
_cell_angle_beta 81.82157
_cell_angle_gamma 73.49217
_cell_volume 394.82823
_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
Cu1 Cu 0.50000 0.00000 0.50000 1.00000
Cu2 Cu 0.50000 0.50000 0.00000 1.00000
H1 H 0.08832 0.58314 0.11371 1.00000
H2 H 0.19167 0.30051 0.13165 1.00000
H3 H 0.19304 0.31224 0.37279 1.00000
H4 H 0.14101 0.43004 0.62496 1.00000
H5 H 0.17253 0.62182 0.69046 1.00000
H6 H 0.44649 0.28651 0.29970 1.00000
H7 H 0.25186 0.72872 0.49698 1.00000
H8 H 0.26679 0.88554 0.36171 1.00000
H9 H 0.35961 0.84615 0.11763 1.00000
H10 H 0.36496 0.20927 0.91297 1.00000
H11 H 0.63504 0.79073 0.08703 1.00000
H12 H 0.64039 0.15385 0.88237 1.00000
H13 H 0.73321 0.11446 0.63829 1.00000
H14 H 0.74814 0.27128 0.50302 1.00000
H15 H 0.55351 0.71349 0.70030 1.00000
H16 H 0.82747 0.37818 0.30954 1.00000
H17 H 0.85899 0.56996 0.37504 1.00000
H18 H 0.80696 0.68776 0.62721 1.00000
H19 H 0.80833 0.69949 0.86835 1.00000
H20 H 0.91168 0.41686 0.88629 1.00000
Se1 Se 0.10474 0.01525 0.78167 1.00000
Se2 Se 0.89526 0.98475 0.21833 1.00000
O1 O 0.16681 0.01117 0.20511 1.00000
O2 O 0.16386 0.14453 0.63872 1.00000
O3 O 0.22965 0.45140 0.11207 1.00000
O4 O 0.11992 0.17621 0.88207 1.00000
O5 O 0.10419 0.60075 0.62051 1.00000
O6 O 0.36084 0.28052 0.38141 1.00000
O7 O 0.35209 0.80819 0.43446 1.00000
O8 O 0.28092 0.74966 0.80784 1.00000
O9 O 0.49104 0.77006 0.06366 1.00000
O10 O 0.50896 0.22994 0.93634 1.00000
O11 O 0.71908 0.25034 0.19216 1.00000
O12 O 0.64791 0.19181 0.56554 1.00000
O13 O 0.63916 0.71948 0.61859 1.00000
O14 O 0.89581 0.39925 0.37949 1.00000
O15 O 0.88008 0.82379 0.11793 1.00000
O16 O 0.77035 0.54860 0.88793 1.00000
O17 O 0.83614 0.85547 0.36128 1.00000
O18 O 0.83319 0.98883 0.79489 1.00000
