Sr17Ca2
Alexandria ALEXAlex-ID: agm040360640 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B17_33_spg2
Ca Sr
2024-12-25 19:26:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040360640).
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 agm040360640
data_agm040360640
_cell_length_a 7.28512
_cell_length_b 11.17462
_cell_length_c 13.39332
_cell_angle_alpha 89.95936
_cell_angle_beta 100.51430
_cell_angle_gamma 108.88633
_cell_volume 1012.30926
_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 0.20673 0.47358 0.92277 1.00000
Sr2 Sr 0.52607 0.68481 0.55443 1.00000
Sr3 Sr 0.00000 0.00000 0.50000 1.00000
Sr4 Sr 0.47393 0.31519 0.44557 1.00000
Sr5 Sr 0.79327 0.52642 0.07723 1.00000
Sr6 Sr 0.15772 0.10330 0.82054 1.00000
Sr7 Sr 0.68550 0.79282 0.87311 1.00000
Sr8 Sr 0.10436 0.73709 0.71531 1.00000
Sr9 Sr 0.37152 0.58215 0.23463 1.00000
Sr10 Sr 0.94816 0.63211 0.39477 1.00000
Sr11 Sr 0.42042 0.94697 0.33880 1.00000
Sr12 Sr 0.57958 0.05303 0.66120 1.00000
Sr13 Sr 0.62848 0.41785 0.76537 1.00000
Sr14 Sr 0.05184 0.36789 0.60523 1.00000
Sr15 Sr 0.31450 0.20718 0.12689 1.00000
Sr16 Sr 0.89564 0.26291 0.28469 1.00000
Sr17 Sr 0.84228 0.89670 0.17946 1.00000
Ca1 Ca 0.26864 0.84463 0.02611 1.00000
Ca2 Ca 0.73136 0.15537 0.97389 1.00000
获取直接链接