CaMg2Al4SiO12
Alexandria ALEXAlex-ID: agm005287271 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E12_45_spg1
CaSiO3 CaAl2(SiO4)2 CaMgSiO4 CaO8 MgAl2O4
2023-05-08 07:42:00.280120
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287271).
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 agm005287271
data_agm005287271
_cell_length_a 5.28864
_cell_length_b 5.28715
_cell_length_c 9.77281
_cell_angle_alpha 84.49099
_cell_angle_beta 79.88576
_cell_angle_gamma 60.35829
_cell_volume 233.80074
_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
Ca1 Ca 0.99846 0.00400 0.98541 1.00000
Mg1 Mg 0.82445 0.34118 0.50365 1.00000
Mg2 Mg 0.17434 0.65052 0.50030 1.00000
Al1 Al 0.49755 0.00542 0.50344 1.00000
Al2 Al 0.27412 0.32508 0.20991 1.00000
Al3 Al 0.39570 0.33539 0.79421 1.00000
Al4 Al 0.72244 0.68041 0.79541 1.00000
Si1 Si 0.60558 0.66760 0.20814 1.00000
O1 O 0.54761 0.67845 0.38024 1.00000
O2 O 0.22778 0.30405 0.39327 1.00000
O3 O 0.46033 0.31244 0.60908 1.00000
O4 O 0.76266 0.69302 0.60766 1.00000
O5 O 0.36178 0.60708 0.15354 1.00000
O6 O 0.94022 0.40456 0.15232 1.00000
O7 O 0.67340 0.37747 0.85032 1.00000
O8 O 0.04597 0.63816 0.84700 1.00000
O9 O 0.84648 0.99147 0.40958 1.00000
O10 O 0.15917 0.99407 0.58986 1.00000
O11 O 0.57050 0.98351 0.14618 1.00000
O12 O 0.41149 0.00612 0.86048 1.00000
获取直接链接