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Sr3Hg2Au7

Alexandria ALEX

Alex-ID: agm024889657 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Hg2Au7
Alex-ID
agm024889657
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
284.18
ų
晶胞参数 a
5.8961
Å
晶胞参数 b
5.7923
Å
晶胞参数 c
10.1257
Å
α 角
73.44
°
β 角
73.02
°
γ 角
60.69
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Hg2Au7
Sr
3.00 · 25.0%
Hg
2.00 · 16.7%
Au
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0909
eV/atom
形成能
-0.4729
eV/atom
校正后总能量
-34.4064
eV
原始总能量
-34.4064
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
5.4101
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

SrAu5 SrAu2 Hg

计算时间

2025-05-17 13:48:26

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: agm024889657).

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 agm024889657
data_agm024889657
_cell_length_a     5.89608
_cell_length_b     5.79234
_cell_length_c     10.12570
_cell_angle_alpha  73.43754
_cell_angle_beta   73.02066
_cell_angle_gamma  60.68900
_cell_volume       284.18021
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.14494 0.14026 0.57572 1.00000
  Sr3 Sr 0.85506 0.85974 0.42428 1.00000
  Hg1 Hg 0.34223 0.33147 0.00184 1.00000
  Hg2 Hg 0.65777 0.66853 0.99816 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.59518 0.58903 0.73582 1.00000
  Au3 Au 0.59322 0.08306 0.73976 1.00000
  Au4 Au 0.08581 0.58421 0.74779 1.00000
  Au5 Au 0.40482 0.41097 0.26418 1.00000
  Au6 Au 0.91419 0.41579 0.25221 1.00000
  Au7 Au 0.40678 0.91694 0.26024 1.00000
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