K3Ho(HO3)2
Alexandria ALEXAlex-ID: agm007754640 · 空间群: Pccn (#56)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_77_spg56
KH3O2 K2O3 KHO Ho2O3
2024-07-02 09:59:23.659002
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007754640).
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 agm007754640
data_agm007754640
_cell_length_a 6.67436
_cell_length_b 9.74558
_cell_length_c 12.68716
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 825.24273
_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
K1 K 0.47943 0.58903 0.15955 1.00000
K2 K 0.47943 0.91097 0.34045 1.00000
K3 K 0.02057 0.08903 0.84045 1.00000
K4 K 0.02057 0.41097 0.65955 1.00000
K5 K 0.52057 0.41097 0.84045 1.00000
K6 K 0.52057 0.08903 0.65955 1.00000
K7 K 0.97943 0.91097 0.15955 1.00000
K8 K 0.97943 0.58903 0.34045 1.00000
K9 K 0.63651 0.25000 0.25000 1.00000
K10 K 0.86349 0.75000 0.75000 1.00000
K11 K 0.36349 0.75000 0.75000 1.00000
K12 K 0.13651 0.25000 0.25000 1.00000
Ho1 Ho 0.50000 0.50000 0.50000 1.00000
Ho2 Ho 0.50000 0.00000 0.00000 1.00000
Ho3 Ho 0.00000 0.00000 0.50000 1.00000
Ho4 Ho 0.00000 0.50000 0.00000 1.00000
H1 H 0.81640 0.29982 0.48820 1.00000
H2 H 0.81640 0.20018 0.01180 1.00000
H3 H 0.68360 0.79982 0.51180 1.00000
H4 H 0.68360 0.70018 0.98820 1.00000
H5 H 0.18360 0.70018 0.51180 1.00000
H6 H 0.18360 0.79982 0.98820 1.00000
H7 H 0.31640 0.20018 0.48820 1.00000
H8 H 0.31640 0.29982 0.01180 1.00000
O1 O 0.62894 0.53964 0.66077 1.00000
O2 O 0.62894 0.96036 0.83923 1.00000
O3 O 0.87106 0.03964 0.33923 1.00000
O4 O 0.87106 0.46036 0.16077 1.00000
O5 O 0.37106 0.46036 0.33923 1.00000
O6 O 0.37106 0.03964 0.16077 1.00000
O7 O 0.12894 0.96036 0.66077 1.00000
O8 O 0.12894 0.53964 0.83923 1.00000
O9 O 0.56585 0.64191 0.36627 1.00000
O10 O 0.56585 0.85809 0.13373 1.00000
O11 O 0.93415 0.14191 0.63373 1.00000
O12 O 0.93415 0.35809 0.86627 1.00000
O13 O 0.43415 0.35809 0.63373 1.00000
O14 O 0.43415 0.14191 0.86627 1.00000
O15 O 0.06585 0.85809 0.36627 1.00000
O16 O 0.06585 0.64191 0.13373 1.00000
O17 O 0.76566 0.37321 0.44333 1.00000
O18 O 0.76566 0.12679 0.05667 1.00000
O19 O 0.73434 0.87321 0.55667 1.00000
O20 O 0.73434 0.62679 0.94333 1.00000
O21 O 0.23434 0.62679 0.55667 1.00000
O22 O 0.23434 0.87321 0.94333 1.00000
O23 O 0.26566 0.12679 0.44333 1.00000
O24 O 0.26566 0.37321 0.05667 1.00000
