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Y8AuS6

Alexandria ALEX

Alex-ID: agm006012844 · 空间群: P-3 (#147)

基础信息

化学式
Y8AuS6
Alex-ID
agm006012844
元素数
3
位点数
15
空间群
P-3 (#147)
晶系
trigonal
体积
351.90
ų
晶胞参数 a
3.9364
Å
晶胞参数 b
10.1601
Å
晶胞参数 c
10.1601
Å
α 角
120.00
°
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
Y8AuS6
Y
8.00 · 53.3%
Au
1.00 · 6.7%
S
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.2213
eV/atom
形成能
-1.7868
eV/atom
校正后总能量
-106.5489
eV
原始总能量
-102.5681
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
11.2092
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C8_9_spg147

分解产物

Y6AuS4 YS

计算时间

2023-08-31 15:05:28.829537

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: agm006012844).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006012844
data_agm006012844
_cell_length_a     3.93642
_cell_length_b     10.16006
_cell_length_c     10.16006
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.90364
_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
  Y1 Y 0.74806 0.96690 0.29213 1.00000
  Y2 Y 0.74806 0.70787 0.67476 1.00000
  Y3 Y 0.74806 0.32524 0.03310 1.00000
  Y4 Y 0.25194 0.03310 0.70787 1.00000
  Y5 Y 0.25194 0.29213 0.32524 1.00000
  Y6 Y 0.25194 0.67476 0.96690 1.00000
  Y7 Y 0.74943 0.33333 0.66667 1.00000
  Y8 Y 0.25057 0.66667 0.33333 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75096 0.65174 0.13456 1.00000
  S2 S 0.75096 0.86544 0.51718 1.00000
  S3 S 0.75096 0.48282 0.34826 1.00000
  S4 S 0.24904 0.34826 0.86544 1.00000
  S5 S 0.24904 0.13456 0.48282 1.00000
  S6 S 0.24904 0.51718 0.65174 1.00000
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