CoH4SeO5
Alexandria ALEXAlex-ID: agm005221663 · 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
ABC4D5_8_spg14
Co3H2Se3O10 H2O
2024-10-19 02:51:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221663).
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 agm005221663
data_agm005221663
_cell_length_a 6.55142
_cell_length_b 8.87901
_cell_length_c 7.75654
_cell_angle_alpha 90.00000
_cell_angle_beta 99.23652
_cell_angle_gamma 90.00000
_cell_volume 445.34914
_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
Co1 Co 0.15503 0.13683 0.98268 1.00000
Co2 Co 0.65503 0.36317 0.48268 1.00000
Co3 Co 0.84497 0.86317 0.01732 1.00000
Co4 Co 0.34497 0.63683 0.51732 1.00000
H1 H 0.01000 0.98028 0.70470 1.00000
H2 H 0.51000 0.51972 0.20470 1.00000
H3 H 0.99000 0.01972 0.29530 1.00000
H4 H 0.49000 0.48028 0.79530 1.00000
H5 H 0.06008 0.14146 0.62602 1.00000
H6 H 0.56008 0.35854 0.12602 1.00000
H7 H 0.93992 0.85854 0.37398 1.00000
H8 H 0.43992 0.64146 0.87398 1.00000
H9 H 0.17242 0.42625 0.87510 1.00000
H10 H 0.67242 0.07375 0.37510 1.00000
H11 H 0.82758 0.57375 0.12490 1.00000
H12 H 0.32758 0.92625 0.62490 1.00000
H13 H 0.93532 0.36614 0.85819 1.00000
H14 H 0.43532 0.13386 0.35819 1.00000
H15 H 0.06468 0.63386 0.14181 1.00000
H16 H 0.56468 0.86614 0.64181 1.00000
Se1 Se 0.89857 0.65715 0.66401 1.00000
Se2 Se 0.39857 0.84285 0.16401 1.00000
Se3 Se 0.10143 0.34285 0.33599 1.00000
Se4 Se 0.60143 0.15715 0.83599 1.00000
O1 O 0.82046 0.83084 0.73504 1.00000
O2 O 0.32046 0.66916 0.23504 1.00000
O3 O 0.17954 0.16916 0.26496 1.00000
O4 O 0.67954 0.33084 0.76496 1.00000
O5 O 0.82844 0.09200 0.96366 1.00000
O6 O 0.32844 0.40800 0.46366 1.00000
O7 O 0.17156 0.90800 0.03634 1.00000
O8 O 0.67156 0.59200 0.53634 1.00000
O9 O 0.03913 0.70953 0.50354 1.00000
O10 O 0.53913 0.79047 0.00354 1.00000
O11 O 0.96087 0.29047 0.49646 1.00000
O12 O 0.46087 0.20953 0.99646 1.00000
O13 O 0.11938 0.05858 0.70747 1.00000
O14 O 0.61938 0.44142 0.20747 1.00000
O15 O 0.88062 0.94142 0.29253 1.00000
O16 O 0.38062 0.55858 0.79253 1.00000
O17 O 0.07817 0.35866 0.92553 1.00000
O18 O 0.57817 0.14134 0.42553 1.00000
O19 O 0.92183 0.64134 0.07447 1.00000
O20 O 0.42183 0.85866 0.57447 1.00000
