LiH(CO2)2
Alexandria ALEXAlex-ID: agm005491246 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_844_spg1
Li2CO3 H2O C CO2
2023-03-20 10:42:58.882630
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491246).
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 agm005491246
data_agm005491246
_cell_length_a 3.52343
_cell_length_b 4.85321
_cell_length_c 6.68306
_cell_angle_alpha 81.02881
_cell_angle_beta 100.54498
_cell_angle_gamma 80.55568
_cell_volume 108.77034
_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
Li1 Li 0.60474 0.56989 0.30488 1.00000
H1 H 0.25535 0.04417 0.51282 1.00000
C1 C 0.57696 0.44768 0.87180 1.00000
C2 C 0.03360 0.98352 0.39606 1.00000
O1 O 0.73987 0.27338 0.79670 1.00000
O2 O 0.74157 0.17161 0.29814 1.00000
O3 O 0.41346 0.62734 0.94373 1.00000
O4 O 0.09544 0.72241 0.37487 1.00000
获取直接链接