H3CO3
Alexandria ALEXAlex-ID: agm005255154 · 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
AB3C3_2242_spg14
CO2 C H2O
2023-05-11 08:05:11.585309
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255154).
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 agm005255154
data_agm005255154
_cell_length_a 5.28707
_cell_length_b 4.83994
_cell_length_c 10.59572
_cell_angle_alpha 90.07062
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 271.13510
_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
H1 H 0.96139 0.72052 0.23394 1.00000
H2 H 0.46139 0.27948 0.26606 1.00000
H3 H 0.03861 0.27948 0.76606 1.00000
H4 H 0.53861 0.72052 0.73394 1.00000
H5 H 0.89288 0.01638 0.35871 1.00000
H6 H 0.39288 0.98362 0.14129 1.00000
H7 H 0.10712 0.98362 0.64129 1.00000
H8 H 0.60712 0.01638 0.85871 1.00000
H9 H 0.12311 0.81242 0.39489 1.00000
H10 H 0.62311 0.18757 0.10511 1.00000
H11 H 0.87689 0.18757 0.60511 1.00000
H12 H 0.37689 0.81242 0.89489 1.00000
C1 C 0.04166 0.59816 0.05428 1.00000
C2 C 0.54166 0.40184 0.44572 1.00000
C3 C 0.95834 0.40184 0.94572 1.00000
C4 C 0.45834 0.59816 0.55428 1.00000
O1 O 0.90786 0.57227 0.15521 1.00000
O2 O 0.40786 0.42773 0.34479 1.00000
O3 O 0.09214 0.42773 0.84479 1.00000
O4 O 0.59214 0.57227 0.65521 1.00000
O5 O 0.22267 0.75978 0.03787 1.00000
O6 O 0.72267 0.24022 0.46213 1.00000
O7 O 0.77733 0.24022 0.96213 1.00000
O8 O 0.27733 0.75978 0.53787 1.00000
O9 O 0.02392 0.89140 0.32351 1.00000
O10 O 0.52392 0.10860 0.17649 1.00000
O11 O 0.97608 0.10860 0.67649 1.00000
O12 O 0.47608 0.89140 0.82351 1.00000
