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SrAg2Hg

Alexandria ALEX

Alex-ID: agm005679847 · 空间群: C2/c (#15)

基础信息

化学式
SrAg2Hg
Alex-ID
agm005679847
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
205.21
ų
晶胞参数 a
5.6529
Å
晶胞参数 b
5.6530
Å
晶胞参数 c
7.6370
Å
α 角
99.05
°
β 角
111.72
°
γ 角
64.84
°

组成

元素组成(原子分数)
组成信息
化学式
SrAg2Hg
Sr
2.00 · 25.0%
Ag
4.00 · 50.0%
Hg
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0770
eV/atom
形成能
-0.2141
eV/atom
校正后总能量
-17.2190
eV
原始总能量
-17.2190
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
3.5029
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1087_spg15

分解产物

SrAg5 SrHg2 SrAgHg

计算时间

2023-07-13 14:09:01.988456

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: agm005679847).

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 agm005679847
data_agm005679847
_cell_length_a     5.65295
_cell_length_b     5.65297
_cell_length_c     7.63704
_cell_angle_alpha  99.05330
_cell_angle_beta   111.72182
_cell_angle_gamma  64.83899
_cell_volume       205.20751
_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
  Sr1 Sr 0.11832 0.25000 0.73663 1.00000
  Sr2 Sr 0.88168 0.75000 0.26337 1.00000
  Ag1 Ag 0.73389 0.90085 0.66149 1.00000
  Ag2 Ag 0.42760 0.59915 0.66149 1.00000
  Ag3 Ag 0.26611 0.09915 0.33851 1.00000
  Ag4 Ag 0.57240 0.40085 0.33851 1.00000
  Hg1 Hg 0.75281 0.25000 0.00562 1.00000
  Hg2 Hg 0.24719 0.75000 0.99438 1.00000
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