NaSn2F5
Alexandria ALEXAlex-ID: agm005258272 · 空间群: P4_2/nbc (#133)
基础信息
化学式
NaSn2F5
Alex-ID
agm005258272
元素数
3
位点数
64
空间群
P4_2/nbc (#133)
晶系
tetragonal
体积
1,185.60
ų
晶胞参数 a
9.1981
Å
晶胞参数 b
9.1981
Å
晶胞参数 c
14.0135
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
NaSn2F5
Na
8.00 · 12.5%
Sn
16.00 · 25.0%
F
40.00 · 62.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.7151
eV/atom
校正后总能量
-305.1887
eV
原始总能量
-305.1887
eV
电子结构
间接带隙
3.7586
eV
直接带隙
3.7586
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C5_79_spg133
分解产物
NaSn2F5
计算时间
2023-01-01 22:41:50.205676
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258272).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005258272
data_agm005258272
_cell_length_a 9.19805
_cell_length_b 9.19805
_cell_length_c 14.01350
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1185.60022
_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 0.50000 0.00000 0.75000 1.00000
Na2 Na 0.50000 0.00000 0.25000 1.00000
Na3 Na 0.00000 0.50000 0.75000 1.00000
Na4 Na 0.00000 0.50000 0.25000 1.00000
Na5 Na 0.50000 0.00000 0.00000 1.00000
Na6 Na 0.50000 0.00000 0.50000 1.00000
Na7 Na 0.00000 0.50000 0.50000 1.00000
Na8 Na 0.00000 0.50000 0.00000 1.00000
Sn1 Sn 0.68475 0.66746 0.86734 1.00000
Sn2 Sn 0.83254 0.18475 0.36734 1.00000
Sn3 Sn 0.31525 0.66746 0.63266 1.00000
Sn4 Sn 0.31525 0.33254 0.86734 1.00000
Sn5 Sn 0.16746 0.81525 0.36734 1.00000
Sn6 Sn 0.83254 0.81525 0.13266 1.00000
Sn7 Sn 0.16746 0.18475 0.13266 1.00000
Sn8 Sn 0.68475 0.33254 0.63266 1.00000
Sn9 Sn 0.33254 0.68475 0.13266 1.00000
Sn10 Sn 0.66746 0.31525 0.13266 1.00000
Sn11 Sn 0.18475 0.83254 0.86734 1.00000
Sn12 Sn 0.18475 0.16746 0.63266 1.00000
Sn13 Sn 0.81525 0.83254 0.63266 1.00000
Sn14 Sn 0.66746 0.68475 0.36734 1.00000
Sn15 Sn 0.33254 0.31525 0.36734 1.00000
Sn16 Sn 0.81525 0.16746 0.86734 1.00000
F1 F 0.80635 0.30635 0.00000 1.00000
F2 F 0.84991 0.41125 0.38488 1.00000
F3 F 0.08875 0.65009 0.61512 1.00000
F4 F 0.08875 0.34991 0.88488 1.00000
F5 F 0.91125 0.65009 0.88488 1.00000
F6 F 0.84991 0.58875 0.11512 1.00000
F7 F 0.15009 0.41125 0.11512 1.00000
F8 F 0.91125 0.34991 0.61512 1.00000
F9 F 0.30635 0.80635 0.50000 1.00000
F10 F 0.69365 0.80635 0.00000 1.00000
F11 F 0.30635 0.19365 0.00000 1.00000
F12 F 0.69365 0.19365 0.50000 1.00000
F13 F 0.19365 0.69365 0.00000 1.00000
F14 F 0.80635 0.69365 0.50000 1.00000
F15 F 0.19365 0.30635 0.50000 1.00000
F16 F 0.15009 0.58875 0.38488 1.00000
F17 F 0.37026 0.78081 0.29908 1.00000
F18 F 0.37026 0.21919 0.20092 1.00000
F19 F 0.62974 0.78081 0.20092 1.00000
F20 F 0.71919 0.87026 0.79908 1.00000
F21 F 0.28081 0.12974 0.79908 1.00000
F22 F 0.28081 0.87026 0.70092 1.00000
F23 F 0.62974 0.21919 0.29908 1.00000
F24 F 0.34991 0.91125 0.11512 1.00000
F25 F 0.78081 0.37026 0.79908 1.00000
F26 F 0.12974 0.28081 0.29908 1.00000
F27 F 0.87026 0.71919 0.29908 1.00000
F28 F 0.78081 0.62974 0.70092 1.00000
F29 F 0.21919 0.37026 0.70092 1.00000
F30 F 0.21919 0.62974 0.79908 1.00000
F31 F 0.87026 0.28081 0.20092 1.00000
F32 F 0.12974 0.71919 0.20092 1.00000
F33 F 0.58875 0.15009 0.88488 1.00000
F34 F 0.34991 0.08875 0.38488 1.00000
F35 F 0.65009 0.91125 0.38488 1.00000
F36 F 0.58875 0.84991 0.61512 1.00000
F37 F 0.41125 0.15009 0.61512 1.00000
F38 F 0.41125 0.84991 0.88488 1.00000
F39 F 0.65009 0.08875 0.11512 1.00000
F40 F 0.71919 0.12974 0.70092 1.00000
