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Sr7Hg3Au

Alexandria ALEX

Alex-ID: agm075700595 · 空间群: Imm2 (#44)

基础信息

化学式
Sr7Hg3Au
Alex-ID
agm075700595
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
421.68
ų
晶胞参数 a
10.4962
Å
晶胞参数 b
10.4962
Å
晶胞参数 c
10.4962
Å
α 角
155.32
°
β 角
118.25
°
γ 角
67.54
°

组成

元素组成(原子分数)
组成信息
化学式
Sr7Hg3Au
Sr
7.00 · 63.6%
Hg
3.00 · 27.3%
Au
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0397
eV/atom
形成能
-0.4356
eV/atom
校正后总能量
-20.9782
eV
原始总能量
-20.9782
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
10.1464
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_137_spg44

分解产物

Sr5Au2 Sr4Hg3 Sr

计算时间

2025-01-10 05:27:20

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: agm075700595).

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 agm075700595
data_agm075700595
_cell_length_a     10.49624
_cell_length_b     10.49624
_cell_length_c     10.49624
_cell_angle_alpha  155.31869
_cell_angle_beta   118.25489
_cell_angle_gamma  67.53995
_cell_volume       421.68319
_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 0.36861 0.62532 0.74329 1.00000
  Sr2 Sr 0.11797 0.37468 0.74329 1.00000
  Sr3 Sr 0.80814 0.68477 0.12337 1.00000
  Sr4 Sr 0.43861 0.31523 0.12337 1.00000
  Sr5 Sr 0.81118 0.88989 0.92129 1.00000
  Sr6 Sr 0.03140 0.11011 0.92129 1.00000
  Sr7 Sr 0.49952 0.00000 0.49952 1.00000
  Hg1 Hg 0.17420 0.76216 0.41203 1.00000
  Hg2 Hg 0.64987 0.23784 0.41203 1.00000
  Hg3 Hg 0.74607 0.50000 0.24607 1.00000
  Au1 Au 0.17771 0.00000 0.17771 1.00000
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