Na8In6Au11
Alexandria ALEXAlex-ID: agm006225331 · 空间群: Pbcm (#57)
基础信息
化学式
Na8In6Au11
Alex-ID
agm006225331
元素数
3
位点数
100
空间群
Pbcm (#57)
晶系
orthorhombic
体积
2,221.20
ų
晶胞参数 a
5.6047
Å
晶胞参数 b
15.2076
Å
晶胞参数 c
26.0601
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
Na8In6Au11
Na
32.00 · 32.0%
In
24.00 · 24.0%
Au
44.00 · 44.0%
能量与稳定性
凸包上方能量
0.0015
eV/atom
形成能
-0.3386
eV/atom
校正后总能量
-286.7440
eV
原始总能量
-286.7440
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
20.2742
总磁矩
0.0000
μB
其他信息
原型 ID
A6B8C11_1_spg57
分解产物
NaInAu NaAu2 In2Au
计算时间
2024-11-02 05:45:55
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: agm006225331).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006225331
data_agm006225331
_cell_length_a 5.60468
_cell_length_b 15.20757
_cell_length_c 26.06009
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2221.19597
_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 0.77604 0.13814 0.36213 1.00000
Na2 Na 0.77604 0.86186 0.13787 1.00000
Na3 Na 0.24706 0.06502 0.30255 1.00000
Na4 Na 0.22898 0.94007 0.51128 1.00000
Na5 Na 0.22396 0.36186 0.86213 1.00000
Na6 Na 0.76838 0.75000 0.92905 1.00000
Na7 Na 0.22396 0.86186 0.63787 1.00000
Na8 Na 0.76838 0.25000 0.57095 1.00000
Na9 Na 0.22958 0.25000 0.64215 1.00000
Na10 Na 0.22958 0.75000 0.85785 1.00000
Na11 Na 0.75294 0.56502 0.69745 1.00000
Na12 Na 0.22898 0.05993 0.98872 1.00000
Na13 Na 0.22396 0.13814 0.86213 1.00000
Na14 Na 0.24706 0.93498 0.19745 1.00000
Na15 Na 0.77102 0.05993 0.48872 1.00000
Na16 Na 0.77042 0.75000 0.35785 1.00000
Na17 Na 0.22396 0.63814 0.63787 1.00000
Na18 Na 0.77604 0.36186 0.36213 1.00000
Na19 Na 0.75294 0.43498 0.80255 1.00000
Na20 Na 0.22898 0.55993 0.51128 1.00000
Na21 Na 0.75294 0.93498 0.69745 1.00000
Na22 Na 0.77042 0.25000 0.14215 1.00000
Na23 Na 0.77604 0.63814 0.13787 1.00000
Na24 Na 0.23162 0.25000 0.07095 1.00000
Na25 Na 0.24706 0.43498 0.30255 1.00000
Na26 Na 0.77102 0.44007 0.48872 1.00000
Na27 Na 0.77102 0.94007 0.01128 1.00000
Na28 Na 0.23162 0.75000 0.42905 1.00000
Na29 Na 0.24706 0.56502 0.19745 1.00000
Na30 Na 0.75294 0.06502 0.80255 1.00000
Na31 Na 0.77102 0.55993 0.01128 1.00000
Na32 Na 0.22898 0.44007 0.98872 1.00000
In1 In 0.49844 0.75000 0.23589 1.00000
In2 In 0.50156 0.25000 0.76411 1.00000
In3 In 0.49584 0.94265 0.39358 1.00000
In4 In 0.49850 0.25000 0.45559 1.00000
In5 In 0.22037 0.41978 0.71583 1.00000
In6 In 0.22037 0.58022 0.78417 1.00000
In7 In 0.22037 0.08022 0.71583 1.00000
In8 In 0.77963 0.58022 0.28417 1.00000
In9 In 0.49844 0.25000 0.26411 1.00000
In10 In 0.22037 0.91978 0.78417 1.00000
In11 In 0.77963 0.41978 0.21583 1.00000
In12 In 0.50416 0.05735 0.60642 1.00000
In13 In 0.49850 0.75000 0.04441 1.00000
In14 In 0.49584 0.44265 0.10642 1.00000
In15 In 0.77963 0.08022 0.21583 1.00000
In16 In 0.50416 0.44265 0.60642 1.00000
In17 In 0.50156 0.75000 0.73589 1.00000
In18 In 0.49584 0.55735 0.39358 1.00000
In19 In 0.77963 0.91978 0.28417 1.00000
In20 In 0.50416 0.94265 0.89358 1.00000
In21 In 0.50150 0.25000 0.95559 1.00000
In22 In 0.50416 0.55735 0.89358 1.00000
In23 In 0.49584 0.05735 0.10642 1.00000
In24 In 0.50150 0.75000 0.54441 1.00000
Au1 Au 0.25781 0.65226 0.96687 1.00000
Au2 Au 0.00998 0.44274 0.61284 1.00000
Au3 Au 0.99002 0.55726 0.38716 1.00000
Au4 Au 0.74219 0.15226 0.03313 1.00000
Au5 Au 0.73977 0.59328 0.57600 1.00000
Au6 Au 0.71741 0.63972 0.80904 1.00000
Au7 Au 0.26023 0.90672 0.07600 1.00000
Au8 Au 0.01611 0.75000 0.73911 1.00000
Au9 Au 0.71741 0.13972 0.69096 1.00000
Au10 Au 0.97564 0.75000 0.04471 1.00000
Au11 Au 0.28259 0.36028 0.19096 1.00000
Au12 Au 0.97564 0.25000 0.45529 1.00000
Au13 Au 0.00998 0.05726 0.61284 1.00000
Au14 Au 0.73977 0.09328 0.92400 1.00000
Au15 Au 0.73744 0.75000 0.64283 1.00000
Au16 Au 0.25781 0.84774 0.96687 1.00000
Au17 Au 0.26023 0.09328 0.42400 1.00000
Au18 Au 0.71741 0.86028 0.80904 1.00000
Au19 Au 0.26023 0.59328 0.07600 1.00000
Au20 Au 0.00998 0.55726 0.88716 1.00000
Au21 Au 0.74219 0.65226 0.46687 1.00000
Au22 Au 0.02436 0.25000 0.95529 1.00000
Au23 Au 0.73977 0.90672 0.57600 1.00000
Au24 Au 0.00998 0.94274 0.88716 1.00000
Au25 Au 0.99002 0.44274 0.11284 1.00000
Au26 Au 0.28259 0.63972 0.30904 1.00000
Au27 Au 0.02436 0.75000 0.54471 1.00000
Au28 Au 0.74219 0.34774 0.03313 1.00000
Au29 Au 0.25781 0.15226 0.53313 1.00000
Au30 Au 0.98389 0.25000 0.26089 1.00000
Au31 Au 0.26256 0.75000 0.14283 1.00000
Au32 Au 0.26256 0.25000 0.35717 1.00000
Au33 Au 0.99002 0.05726 0.11284 1.00000
Au34 Au 0.98389 0.75000 0.23911 1.00000
Au35 Au 0.73977 0.40672 0.92400 1.00000
Au36 Au 0.26023 0.40672 0.42400 1.00000
Au37 Au 0.25781 0.34774 0.53313 1.00000
Au38 Au 0.74219 0.84774 0.46687 1.00000
Au39 Au 0.73744 0.25000 0.85717 1.00000
Au40 Au 0.28259 0.13972 0.19096 1.00000
Au41 Au 0.99002 0.94274 0.38716 1.00000
Au42 Au 0.71741 0.36028 0.69096 1.00000
Au43 Au 0.28259 0.86028 0.30904 1.00000
Au44 Au 0.01611 0.25000 0.76089 1.00000
