CaAl2SiO6
Alexandria ALEXAlex-ID: agm005225742 · 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
ABC2D6_2792_spg1
CaAl2(SiO4)2 CaSiO3 CaAl4O7
2024-10-07 21:29:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225742).
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 agm005225742
data_agm005225742
_cell_length_a 5.33868
_cell_length_b 8.74039
_cell_length_c 9.69215
_cell_angle_alpha 89.60917
_cell_angle_beta 74.51836
_cell_angle_gamma 89.29394
_cell_volume 435.81110
_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 0.74286 0.69073 0.00019 1.00000
Ca2 Ca 0.24660 0.18838 0.50201 1.00000
Ca3 Ca 0.25303 0.31206 0.00058 1.00000
Ca4 Ca 0.75663 0.80904 0.49831 1.00000
Al1 Al 0.07671 0.89928 0.71648 1.00000
Al2 Al 0.57502 0.40199 0.21267 1.00000
Al3 Al 0.42930 0.90647 0.28453 1.00000
Al4 Al 0.42350 0.59535 0.78552 1.00000
Al5 Al 0.74541 0.08995 0.99952 1.00000
Al6 Al 0.26810 0.59383 0.49478 1.00000
Al7 Al 0.24925 0.90663 0.00158 1.00000
Al8 Al 0.73936 0.40871 0.50319 1.00000
Si1 Si 0.92175 0.40013 0.79034 1.00000
Si2 Si 0.92409 0.09918 0.29122 1.00000
Si3 Si 0.57404 0.09360 0.70839 1.00000
Si4 Si 0.07526 0.59690 0.21137 1.00000
O1 O 0.98025 0.92241 0.90559 1.00000
O2 O 0.06363 0.72748 0.62803 1.00000
O3 O 0.38235 0.98413 0.64401 1.00000
O4 O 0.47344 0.41481 0.40184 1.00000
O5 O 0.55688 0.23361 0.12301 1.00000
O6 O 0.88157 0.48924 0.14676 1.00000
O7 O 0.51620 0.92232 0.09662 1.00000
O8 O 0.45618 0.73318 0.36743 1.00000
O9 O 0.11966 0.99018 0.35689 1.00000
O10 O 0.00251 0.40913 0.61183 1.00000
O11 O 0.94843 0.23320 0.86194 1.00000
O12 O 0.63043 0.47337 0.85701 1.00000
O13 O 0.01668 0.08683 0.11320 1.00000
O14 O 0.93739 0.26623 0.36424 1.00000
O15 O 0.63415 0.02725 0.35426 1.00000
O16 O 0.53116 0.57786 0.59822 1.00000
O17 O 0.43573 0.76674 0.87222 1.00000
O18 O 0.11631 0.51060 0.85179 1.00000
O19 O 0.48331 0.08677 0.88570 1.00000
O20 O 0.55273 0.26007 0.63497 1.00000
O21 O 0.86586 0.02014 0.64651 1.00000
O22 O 0.99419 0.57891 0.38914 1.00000
O23 O 0.05257 0.76710 0.14478 1.00000
O24 O 0.36750 0.52621 0.14334 1.00000
