KLuH8(CO3)4
Alexandria ALEXAlex-ID: agm005269643 · 空间群: I4_1/a (#88)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8E12_0_spg88
KLu(CO3)2 H2O C CO2
2024-10-18 14:18:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269643).
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 agm005269643
data_agm005269643
_cell_length_a 8.94399
_cell_length_b 9.22067
_cell_length_c 9.22067
_cell_angle_alpha 76.39530
_cell_angle_beta 60.98774
_cell_angle_gamma 60.98774
_cell_volume 581.55545
_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 0.37500 0.75000 0.75000 1.00000
K2 K 0.62500 0.25000 0.25000 1.00000
Lu1 Lu 0.87500 0.75000 0.75000 1.00000
Lu2 Lu 0.12500 0.25000 0.25000 1.00000
H1 H 0.44404 0.40164 0.90394 1.00000
H2 H 0.24962 0.09836 0.59606 1.00000
H3 H 0.84799 0.09606 0.90164 1.00000
H4 H 0.34568 0.40394 0.59836 1.00000
H5 H 0.55596 0.59836 0.09606 1.00000
H6 H 0.75038 0.90164 0.40394 1.00000
H7 H 0.15201 0.90394 0.09836 1.00000
H8 H 0.65432 0.59606 0.40164 1.00000
H9 H 0.66783 0.33058 0.82019 1.00000
H10 H 0.31861 0.16942 0.67981 1.00000
H11 H 0.98803 0.17981 0.83058 1.00000
H12 H 0.49842 0.32019 0.66942 1.00000
H13 H 0.33217 0.66942 0.17981 1.00000
H14 H 0.68139 0.83058 0.32019 1.00000
H15 H 0.01197 0.82019 0.16942 1.00000
H16 H 0.50158 0.67981 0.33058 1.00000
C1 C 0.07560 0.98059 0.52835 1.00000
C2 C 0.08454 0.51941 0.97165 1.00000
C3 C 0.10395 0.47165 0.48059 1.00000
C4 C 0.55619 0.02835 0.01941 1.00000
C5 C 0.92440 0.01941 0.47165 1.00000
C6 C 0.91546 0.48059 0.02835 1.00000
C7 C 0.89605 0.52835 0.51941 1.00000
C8 C 0.44381 0.97165 0.98059 1.00000
O1 O 0.55480 0.39072 0.79678 1.00000
O2 O 0.24230 0.10928 0.70322 1.00000
O3 O 0.85158 0.20322 0.89072 1.00000
O4 O 0.44552 0.29678 0.60928 1.00000
O5 O 0.44520 0.60928 0.20322 1.00000
O6 O 0.75770 0.89072 0.29678 1.00000
O7 O 0.14842 0.79678 0.10928 1.00000
O8 O 0.55448 0.70322 0.39072 1.00000
O9 O 0.08600 0.87402 0.64149 1.00000
O10 O 0.10151 0.62598 0.85851 1.00000
O11 O 0.22749 0.35851 0.37402 1.00000
O12 O 0.46002 0.14149 0.12598 1.00000
O13 O 0.91400 0.12598 0.35851 1.00000
O14 O 0.89849 0.37402 0.14149 1.00000
O15 O 0.77251 0.64149 0.62598 1.00000
O16 O 0.53998 0.85851 0.87402 1.00000
O17 O 0.17521 0.06109 0.45573 1.00000
O18 O 0.19204 0.43891 0.04427 1.00000
O19 O 0.13094 0.54427 0.56109 1.00000
O20 O 0.73630 0.95573 0.93891 1.00000
O21 O 0.82479 0.93891 0.54427 1.00000
O22 O 0.80796 0.56109 0.95573 1.00000
O23 O 0.86906 0.45573 0.43891 1.00000
O24 O 0.26370 0.04427 0.06109 1.00000
