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Hg3SbAu2

Alexandria ALEX

Alex-ID: agm005692901 · 空间群: C2/m (#12)

基础信息

化学式
Hg3SbAu2
Alex-ID
agm005692901
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
304.27
ų
晶胞参数 a
4.9190
Å
晶胞参数 b
8.1092
Å
晶胞参数 c
10.4864
Å
α 角
49.86
°
β 角
76.44
°
γ 角
72.34
°

组成

元素组成(原子分数)
组成信息
化学式
Hg3SbAu2
Hg
6.00 · 50.0%
Sb
2.00 · 16.7%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0642
eV/atom
形成能
0.0471
eV/atom
校正后总能量
-22.9543
eV
原始总能量
-22.9543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0928
eV
费米能级态密度
4.2125
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1099_spg12

分解产物

SbAu Hg Au

计算时间

2023-08-24 18:24:26.738694

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: agm005692901).

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 agm005692901
data_agm005692901
_cell_length_a     4.91898
_cell_length_b     8.10919
_cell_length_c     10.48638
_cell_angle_alpha  49.86070
_cell_angle_beta   76.43540
_cell_angle_gamma  72.34428
_cell_volume       304.27475
_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
  Hg1 Hg 0.07517 0.03613 0.81353 1.00000
  Hg2 Hg 0.92483 0.96387 0.18647 1.00000
  Hg3 Hg 0.68632 0.69845 0.92892 1.00000
  Hg4 Hg 0.31368 0.30155 0.07108 1.00000
  Hg5 Hg 0.80219 0.84591 0.54970 1.00000
  Hg6 Hg 0.19781 0.15409 0.45030 1.00000
  Sb1 Sb 0.43019 0.43097 0.70866 1.00000
  Sb2 Sb 0.56981 0.56903 0.29134 1.00000
  Au1 Au 0.87839 0.38567 0.85755 1.00000
  Au2 Au 0.12161 0.61433 0.14245 1.00000
  Au3 Au 0.61162 0.16438 0.61238 1.00000
  Au4 Au 0.38838 0.83562 0.38762 1.00000
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