CoH4SeO5
Alexandria ALEXAlex-ID: agm005221558 · 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_68_spg14
Co3H2Se3O10 H2O
2024-10-19 05:55:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221558).
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 agm005221558
data_agm005221558
_cell_length_a 12.79880
_cell_length_b 5.64613
_cell_length_c 8.42241
_cell_angle_alpha 60.88904
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 531.75087
_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 0.06219 0.28616 0.94949 1.00000
Co2 Co 0.56219 0.71384 0.55051 1.00000
Co3 Co 0.43781 0.28616 0.44949 1.00000
Co4 Co 0.93781 0.71384 0.05051 1.00000
H1 H 0.89350 0.20117 0.70124 1.00000
H2 H 0.20017 0.37034 0.67078 1.00000
H3 H 0.09824 0.54070 0.59490 1.00000
H4 H 0.54573 0.02639 0.13808 1.00000
H5 H 0.59824 0.45930 0.90510 1.00000
H6 H 0.70017 0.62966 0.82922 1.00000
H7 H 0.39350 0.79883 0.79876 1.00000
H8 H 0.04573 0.97361 0.36192 1.00000
H9 H 0.95427 0.02639 0.63808 1.00000
H10 H 0.60650 0.20117 0.20124 1.00000
H11 H 0.29983 0.37034 0.17078 1.00000
H12 H 0.40176 0.54070 0.09490 1.00000
H13 H 0.45427 0.97361 0.86192 1.00000
H14 H 0.90176 0.45930 0.40510 1.00000
H15 H 0.79983 0.62966 0.32922 1.00000
H16 H 0.10650 0.79883 0.29876 1.00000
Se1 Se 0.34736 0.78364 0.40663 1.00000
Se2 Se 0.84736 0.21636 0.09337 1.00000
Se3 Se 0.15264 0.78364 0.90663 1.00000
Se4 Se 0.65264 0.21636 0.59337 1.00000
O1 O 0.46709 0.73153 0.32741 1.00000
O2 O 0.68500 0.55320 0.46621 1.00000
O3 O 0.12508 0.36913 0.70282 1.00000
O4 O 0.09765 0.82617 0.40531 1.00000
O5 O 0.90551 0.13835 0.93328 1.00000
O6 O 0.62508 0.63087 0.79718 1.00000
O7 O 0.40551 0.86165 0.56672 1.00000
O8 O 0.18500 0.44680 0.03379 1.00000
O9 O 0.59765 0.17383 0.09469 1.00000
O10 O 0.96709 0.26847 0.17259 1.00000
O11 O 0.03291 0.73153 0.82741 1.00000
O12 O 0.40235 0.82617 0.90531 1.00000
O13 O 0.81500 0.55320 0.96621 1.00000
O14 O 0.59449 0.13835 0.43328 1.00000
O15 O 0.37492 0.36913 0.20282 1.00000
O16 O 0.09449 0.86165 0.06672 1.00000
O17 O 0.90235 0.17383 0.59469 1.00000
O18 O 0.87492 0.63087 0.29718 1.00000
O19 O 0.31500 0.44680 0.53379 1.00000
O20 O 0.53291 0.26847 0.67259 1.00000
