LiH2CO3
Alexandria ALEXAlex-ID: agm005241189 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3_92_spg33
Li2CO3 H2O C CO2
2023-05-11 07:23:04.648649
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241189).
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 agm005241189
data_agm005241189
_cell_length_a 4.48100
_cell_length_b 6.35273
_cell_length_c 10.17785
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 289.72875
_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 0.23566 0.37913 0.55973 1.00000
Li2 Li 0.73566 0.62087 0.44027 1.00000
Li3 Li 0.73566 0.87913 0.94027 1.00000
Li4 Li 0.23566 0.12087 0.05973 1.00000
H1 H 0.61203 0.41560 0.79555 1.00000
H2 H 0.11203 0.58440 0.20445 1.00000
H3 H 0.11203 0.91560 0.70445 1.00000
H4 H 0.61203 0.08440 0.29555 1.00000
H5 H 0.12372 0.44325 0.89618 1.00000
H6 H 0.62372 0.55675 0.10382 1.00000
H7 H 0.62372 0.94325 0.60382 1.00000
H8 H 0.12372 0.05675 0.39618 1.00000
C1 C 0.76460 0.43150 0.71053 1.00000
C2 C 0.26460 0.56850 0.28947 1.00000
C3 C 0.26460 0.93150 0.78947 1.00000
C4 C 0.76460 0.06850 0.21053 1.00000
O1 O 0.15955 0.41195 0.99232 1.00000
O2 O 0.65955 0.58805 0.00768 1.00000
O3 O 0.65955 0.91195 0.50768 1.00000
O4 O 0.15955 0.08805 0.49232 1.00000
O5 O 0.04271 0.43939 0.73363 1.00000
O6 O 0.54271 0.56061 0.26637 1.00000
O7 O 0.54271 0.93939 0.76637 1.00000
O8 O 0.04271 0.06061 0.23363 1.00000
O9 O 0.65272 0.44090 0.59602 1.00000
O10 O 0.15272 0.55910 0.40398 1.00000
O11 O 0.15272 0.94090 0.90398 1.00000
O12 O 0.65272 0.05910 0.09602 1.00000
