SiAg6HgSe6

Alexandria ALEX

Alex-ID: agm005261608 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

SiAg6HgSe6

Alex-ID

agm005261608

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

679.35

Å³

晶胞参数 a

7.8652

晶胞参数 b

8.0253

晶胞参数 c

10.7627

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

SiAg6HgSe6

2.00 · 7.1%

12.00 · 42.9%

2.00 · 7.1%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0152

eV/atom

形成能

-0.1756

eV/atom

校正后总能量

-92.5869

原始总能量

-92.5869

电子结构

间接带隙

0.0686

直接带隙

0.0686

费米能级态密度

2.2581

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6D6_30_spg31

分解产物

Si(Ag4Se3)2 SiSe2 HgSe

计算时间

2023-05-12 09:13:52.973887

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: agm005261608).

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 agm005261608
data_agm005261608
_cell_length_a     7.86524
_cell_length_b     8.02530
_cell_length_c     10.76271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       679.35133
_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
  Si1 Si 0.74377 0.50000 0.04036 1.00000
  Si2 Si 0.25623 0.00000 0.54036 1.00000
  Ag1 Ag 0.37651 0.50000 0.52677 1.00000
  Ag2 Ag 0.62349 0.00000 0.02677 1.00000
  Ag3 Ag 0.60693 0.68750 0.69181 1.00000
  Ag4 Ag 0.60693 0.31250 0.69181 1.00000
  Ag5 Ag 0.39307 0.81250 0.19181 1.00000
  Ag6 Ag 0.39307 0.18750 0.19181 1.00000
  Ag7 Ag 0.91120 0.73713 0.35361 1.00000
  Ag8 Ag 0.91120 0.26287 0.35361 1.00000
  Ag9 Ag 0.08880 0.76287 0.85361 1.00000
  Ag10 Ag 0.08880 0.23713 0.85361 1.00000
  Ag11 Ag 0.23916 0.50000 0.03221 1.00000
  Ag12 Ag 0.76084 0.00000 0.53221 1.00000
  Hg1 Hg 0.01312 0.50000 0.65384 1.00000
  Hg2 Hg 0.98688 0.00000 0.15384 1.00000
  Se1 Se 0.51442 0.50000 0.17247 1.00000
  Se2 Se 0.48558 0.00000 0.67247 1.00000
  Se3 Se 0.24448 0.76663 0.41488 1.00000
  Se4 Se 0.24448 0.23337 0.41488 1.00000
  Se5 Se 0.75552 0.73337 0.91488 1.00000
  Se6 Se 0.75552 0.26663 0.91488 1.00000
  Se7 Se 0.28702 0.50000 0.78807 1.00000
  Se8 Se 0.71298 0.00000 0.28807 1.00000
  Se9 Se 0.97057 0.50000 0.17446 1.00000
  Se10 Se 0.02943 0.00000 0.67446 1.00000
  Se11 Se 0.75504 0.50000 0.51122 1.00000
  Se12 Se 0.24496 0.00000 0.01122 1.00000

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