Na10Sn4Au13
Alexandria ALEXAlex-ID: agm005285313 · 空间群: Immm (#71)
基础信息
化学式
Na10Sn4Au13
Alex-ID
agm005285313
元素数
3
位点数
81
空间群
Immm (#71)
晶系
orthorhombic
体积
1,790.84
ų
晶胞参数 a
13.2507
Å
晶胞参数 b
13.2507
Å
晶胞参数 c
13.2507
Å
α 角
110.04
°
β 角
109.29
°
γ 角
109.09
°
组成
元素组成（原子分数）
组成信息
化学式
Na10Sn4Au13
Na
30.00 · 37.0%
Sn
12.00 · 14.8%
Au
39.00 · 48.1%
能量与稳定性
凸包上方能量
0.0004
eV/atom
形成能
-0.3616
eV/atom
校正后总能量
-244.7118
eV
原始总能量
-244.7117
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.8689
总磁矩
0.0000
μB
其他信息
原型 ID
A4B10C13_1_spg71
分解产物
NaSnAu NaAu2 NaAu
计算时间
2023-02-24 11:07:48.270276
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: agm005285313).
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 agm005285313
data_agm005285313
_cell_length_a 13.25065
_cell_length_b 13.25065
_cell_length_c 13.25065
_cell_angle_alpha 110.03954
_cell_angle_beta 109.28519
_cell_angle_gamma 109.09049
_cell_volume 1790.83835
_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 0.99981 0.62053 0.99729 1.00000
Na2 Na 0.37677 0.37947 0.37928 1.00000
Na3 Na 0.00019 0.99748 0.62072 1.00000
Na4 Na 0.62323 0.00252 0.00271 1.00000
Na5 Na 0.00019 0.37947 0.00271 1.00000
Na6 Na 0.62323 0.62053 0.62072 1.00000
Na7 Na 0.99981 0.00252 0.37928 1.00000
Na8 Na 0.37677 0.99748 0.99729 1.00000
Na9 Na 0.88137 0.57452 0.69315 1.00000
Na10 Na 0.11863 0.42548 0.30685 1.00000
Na11 Na 0.11863 0.81178 0.69315 1.00000
Na12 Na 0.88137 0.18822 0.30685 1.00000
Na13 Na 0.17408 0.29738 0.87670 1.00000
Na14 Na 0.82592 0.70262 0.12330 1.00000
Na15 Na 0.42068 0.29738 0.12330 1.00000
Na16 Na 0.57932 0.70262 0.87670 1.00000
Na17 Na 0.29744 0.12625 0.42370 1.00000
Na18 Na 0.70256 0.87375 0.57630 1.00000
Na19 Na 0.29744 0.87375 0.17119 1.00000
Na20 Na 0.70256 0.12625 0.82881 1.00000
Na21 Na 0.70922 0.50000 0.20922 1.00000
Na22 Na 0.29078 0.50000 0.79078 1.00000
Na23 Na 0.50000 0.79752 0.29752 1.00000
Na24 Na 0.50000 0.20248 0.70248 1.00000
Na25 Na 0.18578 0.68578 0.50000 1.00000
Na26 Na 0.81422 0.31422 0.50000 1.00000
Na27 Na 0.50000 0.60042 0.10042 1.00000
Na28 Na 0.50000 0.39958 0.89958 1.00000
Na29 Na 0.39550 0.89550 0.50000 1.00000
Na30 Na 0.60450 0.10450 0.50000 1.00000
Sn1 Sn 0.69025 0.50431 0.81406 1.00000
Sn2 Sn 0.30975 0.49569 0.18594 1.00000
Sn3 Sn 0.30975 0.12381 0.81406 1.00000
Sn4 Sn 0.69025 0.87619 0.18594 1.00000
Sn5 Sn 0.87286 0.18348 0.68938 1.00000
Sn6 Sn 0.12714 0.81652 0.31062 1.00000
Sn7 Sn 0.49411 0.18348 0.31062 1.00000
Sn8 Sn 0.50589 0.81652 0.68938 1.00000
Sn9 Sn 0.18271 0.31903 0.50174 1.00000
Sn10 Sn 0.81729 0.68097 0.49826 1.00000
Sn11 Sn 0.18271 0.68097 0.86368 1.00000
Sn12 Sn 0.81729 0.31903 0.13632 1.00000
Au1 Au 0.75043 0.41044 0.97028 1.00000
Au2 Au 0.55984 0.58956 0.33999 1.00000
Au3 Au 0.24957 0.21985 0.66001 1.00000
Au4 Au 0.44016 0.78015 0.02972 1.00000
Au5 Au 0.78157 0.03072 0.44096 1.00000
Au6 Au 0.21843 0.65939 0.24915 1.00000
Au7 Au 0.58977 0.34061 0.55904 1.00000
Au8 Au 0.41023 0.96928 0.75085 1.00000
Au9 Au 0.34700 0.56242 0.59340 1.00000
Au10 Au 0.96901 0.75360 0.40660 1.00000
Au11 Au 0.03099 0.43758 0.78458 1.00000
Au12 Au 0.65300 0.24640 0.21542 1.00000
Au13 Au 0.24957 0.58956 0.02972 1.00000
Au14 Au 0.44016 0.41044 0.66001 1.00000
Au15 Au 0.75043 0.78015 0.33999 1.00000
Au16 Au 0.55984 0.21985 0.97028 1.00000
Au17 Au 0.21843 0.96928 0.55904 1.00000
Au18 Au 0.78157 0.34061 0.75085 1.00000
Au19 Au 0.41023 0.65939 0.44096 1.00000
Au20 Au 0.58977 0.03072 0.24915 1.00000
Au21 Au 0.65300 0.43758 0.40660 1.00000
Au22 Au 0.03099 0.24640 0.59340 1.00000
Au23 Au 0.96901 0.56242 0.21542 1.00000
Au24 Au 0.34700 0.75360 0.78458 1.00000
Au25 Au 0.00000 0.00000 0.00000 1.00000
Au26 Au 0.84176 0.74301 0.90124 1.00000
Au27 Au 0.15824 0.25699 0.09876 1.00000
Au28 Au 0.15824 0.05948 0.90124 1.00000
Au29 Au 0.84176 0.94052 0.09876 1.00000
Au30 Au 0.93648 0.09576 0.84071 1.00000
Au31 Au 0.06352 0.90424 0.15929 1.00000
Au32 Au 0.25505 0.09576 0.15929 1.00000
Au33 Au 0.74495 0.90424 0.84071 1.00000
Au34 Au 0.09669 0.16400 0.26069 1.00000
Au35 Au 0.90331 0.83600 0.73931 1.00000
Au36 Au 0.09669 0.83600 0.93269 1.00000
Au37 Au 0.90331 0.16400 0.06731 1.00000
Au38 Au 0.90900 0.50000 0.40900 1.00000
Au39 Au 0.09100 0.50000 0.59100 1.00000
