Mg3Si2
Alexandria ALEXAlex-ID: agm005238486 · 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
A2B3_547_spg14
Mg2Si Si
2023-05-08 05:33:35.613918
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238486).
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 agm005238486
data_agm005238486
_cell_length_a 5.44306
_cell_length_b 5.26682
_cell_length_c 13.46313
_cell_angle_alpha 81.17700
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 381.38863
_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
Mg1 Mg 0.85219 0.36005 0.74105 1.00000
Mg2 Mg 0.35219 0.63995 0.75895 1.00000
Mg3 Mg 0.88812 0.83102 0.87534 1.00000
Mg4 Mg 0.38812 0.16898 0.62466 1.00000
Mg5 Mg 0.61188 0.83102 0.37534 1.00000
Mg6 Mg 0.65449 0.25987 0.99102 1.00000
Mg7 Mg 0.64781 0.36005 0.24105 1.00000
Mg8 Mg 0.14781 0.63995 0.25895 1.00000
Mg9 Mg 0.84551 0.25987 0.49102 1.00000
Mg10 Mg 0.11188 0.16898 0.12466 1.00000
Mg11 Mg 0.34551 0.74013 0.00898 1.00000
Mg12 Mg 0.15449 0.74013 0.50898 1.00000
Si1 Si 0.13761 0.32840 0.92010 1.00000
Si2 Si 0.63761 0.67160 0.57990 1.00000
Si3 Si 0.42714 0.09210 0.83179 1.00000
Si4 Si 0.92714 0.90790 0.66821 1.00000
Si5 Si 0.36239 0.32840 0.42010 1.00000
Si6 Si 0.86239 0.67160 0.07990 1.00000
Si7 Si 0.07286 0.09210 0.33179 1.00000
Si8 Si 0.57286 0.90790 0.16821 1.00000
