Ca3AlSi2
Alexandria ALEXAlex-ID: agm005674480 · 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
AB2C3_2094_spg14
Ca5Si3 CaAl2 CaSi
2023-08-07 06:31:51.547908
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674480).
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 agm005674480
data_agm005674480
_cell_length_a 8.42303
_cell_length_b 8.91806
_cell_length_c 9.57995
_cell_angle_alpha 90.00000
_cell_angle_beta 122.89664
_cell_angle_gamma 90.00000
_cell_volume 604.22786
_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 0.40287 0.90420 0.16218 1.00000
Ca2 Ca 0.09713 0.40420 0.33782 1.00000
Ca3 Ca 0.59713 0.09580 0.83782 1.00000
Ca4 Ca 0.90287 0.59580 0.66218 1.00000
Ca5 Ca 0.48695 0.50863 0.27599 1.00000
Ca6 Ca 0.01305 0.00863 0.22401 1.00000
Ca7 Ca 0.51305 0.49137 0.72401 1.00000
Ca8 Ca 0.98695 0.99137 0.77599 1.00000
Ca9 Ca 0.73323 0.67133 0.11592 1.00000
Ca10 Ca 0.76677 0.17133 0.38408 1.00000
Ca11 Ca 0.26677 0.32867 0.88408 1.00000
Ca12 Ca 0.23323 0.82867 0.61592 1.00000
Al1 Al 0.56925 0.85457 0.52734 1.00000
Al2 Al 0.93075 0.35457 0.97266 1.00000
Al3 Al 0.43075 0.14543 0.47266 1.00000
Al4 Al 0.06925 0.64543 0.02734 1.00000
Si1 Si 0.79374 0.82997 0.41887 1.00000
Si2 Si 0.70626 0.32997 0.08113 1.00000
Si3 Si 0.20626 0.17003 0.58113 1.00000
Si4 Si 0.29374 0.67003 0.91887 1.00000
Si5 Si 0.24323 0.70754 0.33632 1.00000
Si6 Si 0.25677 0.20754 0.16368 1.00000
Si7 Si 0.75677 0.29246 0.66368 1.00000
Si8 Si 0.74323 0.79246 0.83632 1.00000
