Na2Sr6Ca5
Alexandria ALEXAlex-ID: agm005656793 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6_76_spg55
Na Sr Ca
2023-06-20 04:26:02.350095
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656793).
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 agm005656793
data_agm005656793
_cell_length_a 4.05145
_cell_length_b 11.90104
_cell_length_c 25.64658
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1236.58753
_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
Na1 Na 0.00000 0.33532 0.26373 1.00000
Na2 Na 0.00000 0.66468 0.73627 1.00000
Na3 Na 0.00000 0.83532 0.23627 1.00000
Na4 Na 0.00000 0.16468 0.76373 1.00000
Sr1 Sr 0.00000 0.15241 0.38375 1.00000
Sr2 Sr 0.00000 0.84759 0.61625 1.00000
Sr3 Sr 0.00000 0.65241 0.11625 1.00000
Sr4 Sr 0.00000 0.34759 0.88375 1.00000
Sr5 Sr 0.50000 0.33350 0.13458 1.00000
Sr6 Sr 0.50000 0.66650 0.86542 1.00000
Sr7 Sr 0.50000 0.83350 0.36542 1.00000
Sr8 Sr 0.50000 0.16650 0.63458 1.00000
Sr9 Sr 0.00000 0.51502 0.38643 1.00000
Sr10 Sr 0.00000 0.48498 0.61357 1.00000
Sr11 Sr 0.00000 0.01502 0.11357 1.00000
Sr12 Sr 0.00000 0.98498 0.88643 1.00000
Ca1 Ca 0.50000 0.32989 0.49670 1.00000
Ca2 Ca 0.50000 0.67011 0.50330 1.00000
Ca3 Ca 0.50000 0.82989 0.00330 1.00000
Ca4 Ca 0.50000 0.17011 0.99670 1.00000
Ca5 Ca 0.50000 0.58477 0.25109 1.00000
Ca6 Ca 0.50000 0.41523 0.74891 1.00000
Ca7 Ca 0.50000 0.08477 0.24891 1.00000
Ca8 Ca 0.50000 0.91523 0.75109 1.00000
Ca9 Ca 0.50000 0.50000 0.00000 1.00000
Ca10 Ca 0.50000 0.00000 0.50000 1.00000
