AuS5N5Cl4

Alexandria ALEX

Alex-ID: agm005275822 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

AuS5N5Cl4

Alex-ID

agm005275822

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

770.67

Å³

晶胞参数 a

12.1935

晶胞参数 b

5.9907

晶胞参数 c

10.7596

α 角

78.68

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

AuS5N5Cl4

2.00 · 6.7%

10.00 · 33.3%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.2362

eV/atom

形成能

-0.2936

eV/atom

校正后总能量

-146.1932

原始总能量

-139.5586

电子结构

间接带隙

1.6819

直接带隙

1.7110

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5D5_6_spg11

分解产物

Au(SCl)2 SCl N2Cl SN

计算时间

2023-05-14 07:20:24.907731

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: agm005275822).

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 agm005275822
data_agm005275822
_cell_length_a     12.19346
_cell_length_b     5.99069
_cell_length_c     10.75956
_cell_angle_alpha  78.68296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       770.67314
_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
  Au1 Au 0.25000 0.84037 0.29179 1.00000
  Au2 Au 0.75000 0.15963 0.70821 1.00000
  S1 S 0.25000 0.62239 0.95302 1.00000
  S2 S 0.06339 0.41176 0.82390 1.00000
  S3 S 0.37003 0.11500 0.64840 1.00000
  S4 S 0.75000 0.37761 0.04698 1.00000
  S5 S 0.56339 0.58824 0.17610 1.00000
  S6 S 0.62997 0.88500 0.35160 1.00000
  S7 S 0.12997 0.11500 0.64840 1.00000
  S8 S 0.43661 0.41176 0.82390 1.00000
  S9 S 0.93661 0.58824 0.17610 1.00000
  S10 S 0.87003 0.88500 0.35160 1.00000
  N1 N 0.86429 0.45153 0.09492 1.00000
  N2 N 0.86221 0.72570 0.25239 1.00000
  N3 N 0.25000 0.04708 0.61221 1.00000
  N4 N 0.63779 0.72570 0.25239 1.00000
  N5 N 0.36221 0.27430 0.74761 1.00000
  N6 N 0.36429 0.54847 0.90508 1.00000
  N7 N 0.13779 0.27430 0.74761 1.00000
  N8 N 0.13571 0.54847 0.90508 1.00000
  N9 N 0.75000 0.95292 0.38779 1.00000
  N10 N 0.63571 0.45153 0.09492 1.00000
  Cl1 Cl 0.38460 0.63588 0.41844 1.00000
  Cl2 Cl 0.61540 0.36412 0.58156 1.00000
  Cl3 Cl 0.88514 0.95828 0.83528 1.00000
  Cl4 Cl 0.38514 0.04172 0.16472 1.00000
  Cl5 Cl 0.11540 0.63588 0.41844 1.00000
  Cl6 Cl 0.11486 0.04172 0.16472 1.00000
  Cl7 Cl 0.61486 0.95828 0.83528 1.00000
  Cl8 Cl 0.88460 0.36412 0.58156 1.00000

获取直接链接