GeCl2O
Alexandria ALEXAlex-ID: agm071104262 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_11067_spg212
GeCl4 GeO2
2024-08-18 06:33:40.747580
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071104262).
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 agm071104262
data_agm071104262
_cell_length_a 12.56171
_cell_length_b 12.56171
_cell_length_c 12.56171
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1982.19613
_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
Ge1 Ge 0.12500 0.22880 0.02120 1.00000
Ge2 Ge 0.37500 0.77120 0.52120 1.00000
Ge3 Ge 0.87500 0.72880 0.47880 1.00000
Ge4 Ge 0.62500 0.27120 0.97880 1.00000
Ge5 Ge 0.02120 0.12500 0.22880 1.00000
Ge6 Ge 0.52120 0.37500 0.77120 1.00000
Ge7 Ge 0.47880 0.87500 0.72880 1.00000
Ge8 Ge 0.97880 0.62500 0.27120 1.00000
Ge9 Ge 0.22880 0.02120 0.12500 1.00000
Ge10 Ge 0.77120 0.52120 0.37500 1.00000
Ge11 Ge 0.72880 0.47880 0.87500 1.00000
Ge12 Ge 0.27120 0.97880 0.62500 1.00000
Cl1 Cl 0.21674 0.87229 0.04539 1.00000
Cl2 Cl 0.28326 0.12771 0.54539 1.00000
Cl3 Cl 0.78326 0.37229 0.45461 1.00000
Cl4 Cl 0.71674 0.62771 0.95461 1.00000
Cl5 Cl 0.04539 0.21674 0.87229 1.00000
Cl6 Cl 0.54539 0.28326 0.12771 1.00000
Cl7 Cl 0.45461 0.78326 0.37229 1.00000
Cl8 Cl 0.95461 0.71674 0.62771 1.00000
Cl9 Cl 0.87229 0.04539 0.21674 1.00000
Cl10 Cl 0.12771 0.54539 0.28326 1.00000
Cl11 Cl 0.37229 0.45461 0.78326 1.00000
Cl12 Cl 0.62771 0.95461 0.71674 1.00000
Cl13 Cl 0.12229 0.96674 0.70461 1.00000
Cl14 Cl 0.37771 0.03326 0.20461 1.00000
Cl15 Cl 0.62229 0.53326 0.29539 1.00000
Cl16 Cl 0.87771 0.46674 0.79539 1.00000
Cl17 Cl 0.46674 0.79539 0.87771 1.00000
Cl18 Cl 0.53326 0.29539 0.62229 1.00000
Cl19 Cl 0.03326 0.20461 0.37771 1.00000
Cl20 Cl 0.96674 0.70461 0.12229 1.00000
Cl21 Cl 0.29539 0.62229 0.53326 1.00000
Cl22 Cl 0.79539 0.87771 0.46674 1.00000
Cl23 Cl 0.70461 0.12229 0.96674 1.00000
Cl24 Cl 0.20461 0.37771 0.03326 1.00000
O1 O 0.12500 0.02971 0.22029 1.00000
O2 O 0.37500 0.97029 0.72029 1.00000
O3 O 0.87500 0.52971 0.27971 1.00000
O4 O 0.62500 0.47029 0.77971 1.00000
O5 O 0.22029 0.12500 0.02971 1.00000
O6 O 0.72029 0.37500 0.97029 1.00000
O7 O 0.27971 0.87500 0.52971 1.00000
O8 O 0.77971 0.62500 0.47029 1.00000
O9 O 0.02971 0.22029 0.12500 1.00000
O10 O 0.97029 0.72029 0.37500 1.00000
O11 O 0.52971 0.27971 0.87500 1.00000
O12 O 0.47029 0.77971 0.62500 1.00000
