Na3Ga6Sn5
Alexandria ALEXAlex-ID: agm005705681 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C6_16_spg59
NaGaSn NaGa4 Sn
2023-06-30 14:13:21.358955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705681).
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 agm005705681
data_agm005705681
_cell_length_a 4.46995
_cell_length_b 11.33669
_cell_length_c 13.77159
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 697.86794
_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 0.24484 0.68737 1.00000
Na2 Na 0.50000 0.75516 0.18737 1.00000
Na3 Na 0.50000 0.75516 0.81263 1.00000
Na4 Na 0.00000 0.25717 1.00000 1.00000
Na5 Na 0.50000 0.74283 0.50000 1.00000
Na6 Na 0.00000 0.24484 0.31263 1.00000
Ga1 Ga 0.00000 0.97997 0.84858 1.00000
Ga2 Ga 0.50000 0.02003 0.65142 1.00000
Ga3 Ga 0.50000 0.37757 0.83012 1.00000
Ga4 Ga 0.50000 0.58889 1.00000 1.00000
Ga5 Ga 0.00000 0.41111 0.50000 1.00000
Ga6 Ga 0.00000 0.62243 0.66988 1.00000
Ga7 Ga 0.00000 0.62243 0.33012 1.00000
Ga8 Ga 0.50000 0.97193 0.00000 1.00000
Ga9 Ga 0.00000 0.97997 0.15142 1.00000
Ga10 Ga 0.50000 0.37757 0.16988 1.00000
Ga11 Ga 0.00000 0.02807 0.50000 1.00000
Ga12 Ga 0.50000 0.02003 0.34858 1.00000
Sn1 Sn 0.00000 0.52267 0.86421 1.00000
Sn2 Sn 0.00000 0.86725 0.66054 1.00000
Sn3 Sn 0.00000 0.80198 0.00000 1.00000
Sn4 Sn 0.50000 0.47733 0.63579 1.00000
Sn5 Sn 0.50000 0.19802 0.50000 1.00000
Sn6 Sn 0.00000 0.52267 0.13579 1.00000
Sn7 Sn 0.50000 0.47733 0.36421 1.00000
Sn8 Sn 0.00000 0.86725 0.33946 1.00000
Sn9 Sn 0.50000 0.13275 0.83946 1.00000
Sn10 Sn 0.50000 0.13275 0.16054 1.00000
