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SiAg2HgF8

Alexandria ALEX

Alex-ID: agm066439090 · 空间群: P2/m (#10)

基础信息

化学式
SiAg2HgF8
Alex-ID
agm066439090
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
190.69
ų
晶胞参数 a
5.1411
Å
晶胞参数 b
7.2088
Å
晶胞参数 c
5.1485
Å
α 角
90.00
°
β 角
92.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SiAg2HgF8
Si
1.00 · 8.3%
Ag
2.00 · 16.7%
Hg
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0119
eV/atom
形成能
-2.3106
eV/atom
校正后总能量
-50.5784
eV
原始总能量
-50.5784
eV

电子结构

间接带隙
1.0978
eV
直接带隙
1.0978
eV
费米能级态密度
-0.0206
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_198_spg10

分解产物

SiAg2F6 HgF2

计算时间

2024-12-18 03:04:27

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: agm066439090).

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 agm066439090
data_agm066439090
_cell_length_a     5.14114
_cell_length_b     7.20877
_cell_length_c     5.14851
_cell_angle_alpha  90.00000
_cell_angle_beta   92.01646
_cell_angle_gamma  90.00000
_cell_volume       190.69221
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.77076 0.00000 1.00000
  Ag2 Ag 0.50000 0.22924 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  F1 F 0.84660 0.17082 0.67263 1.00000
  F2 F 0.25318 0.00000 0.72606 1.00000
  F3 F 0.15340 0.17082 0.32737 1.00000
  F4 F 0.15340 0.82918 0.32737 1.00000
  F5 F 0.74682 0.00000 0.27394 1.00000
  F6 F 0.84660 0.82918 0.67263 1.00000
  F7 F 0.29494 0.50000 0.78495 1.00000
  F8 F 0.70506 0.50000 0.21505 1.00000
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