SrMgGeH2O5
Alexandria ALEXAlex-ID: agm006337902 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E5_26_spg9
Mg(HO)2 Sr2MgGe2O7 H2O
2024-11-07 14:13:44.781227
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337902).
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
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# CIF generated by HEAS from Alexandria entry agm006337902
data_agm006337902
_cell_length_a 8.77908
_cell_length_b 8.77908
_cell_length_c 5.70191
_cell_angle_alpha 86.25932
_cell_angle_beta 86.25932
_cell_angle_gamma 144.33610
_cell_volume 250.33544
_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
Sr1 Sr 0.22091 0.06931 0.14041 1.00000
Sr2 Sr 0.06931 0.22091 0.64041 1.00000
Mg1 Mg 0.24892 0.75417 0.51488 1.00000
Mg2 Mg 0.75417 0.24892 0.01488 1.00000
Ge1 Ge 0.34726 0.62952 0.02915 1.00000
Ge2 Ge 0.62952 0.34726 0.52915 1.00000
H1 H 0.75596 0.91640 0.21772 1.00000
H2 H 0.91640 0.75596 0.71772 1.00000
H3 H 0.66092 0.68376 0.38764 1.00000
H4 H 0.68376 0.66092 0.88764 1.00000
O1 O 0.80058 0.88286 0.35013 1.00000
O2 O 0.88286 0.80058 0.85013 1.00000
O3 O 0.97166 0.67987 0.47416 1.00000
O4 O 0.67987 0.97166 0.97416 1.00000
O5 O 0.14198 0.55874 0.84190 1.00000
O6 O 0.55874 0.14198 0.34190 1.00000
O7 O 0.19499 0.53420 0.32863 1.00000
O8 O 0.53420 0.19499 0.82863 1.00000
O9 O 0.44500 0.35779 0.45539 1.00000
O10 O 0.35779 0.44500 0.95539 1.00000
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