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Sn3(HgAu)2

Alexandria ALEX

Alex-ID: agm009771380 · 空间群: P1 (#1)

基础信息

化学式
Sn3(HgAu)2
Alex-ID
agm009771380
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
361.56
ų
晶胞参数 a
4.4121
Å
晶胞参数 b
7.0206
Å
晶胞参数 c
12.2334
Å
α 角
103.16
°
β 角
78.49
°
γ 角
92.37
°

组成

元素组成(原子分数)
组成信息
化学式
Sn3(HgAu)2
Sn
6.00 · 42.9%
Hg
4.00 · 28.6%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1156
eV/atom
形成能
0.0053
eV/atom
校正后总能量
-38.4963
eV
原始总能量
-38.4963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0974
eV
费米能级态密度
5.0864
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_3352_spg1

分解产物

Sn2Au Hg SnAu

计算时间

2024-04-06 14:59:56

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: agm009771380).

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 agm009771380
data_agm009771380
_cell_length_a     4.41205
_cell_length_b     7.02059
_cell_length_c     12.23338
_cell_angle_alpha  103.15900
_cell_angle_beta   78.49262
_cell_angle_gamma  92.36836
_cell_volume       361.56150
_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
  Sn1 Sn 0.52355 0.16786 0.44883 1.00000
  Sn2 Sn 0.01091 0.55063 0.49906 1.00000
  Sn3 Sn 0.67899 0.14680 0.15499 1.00000
  Sn4 Sn 0.29656 0.45629 0.87621 1.00000
  Sn5 Sn 0.33256 0.87248 0.79236 1.00000
  Sn6 Sn 0.66030 0.75303 0.22779 1.00000
  Hg1 Hg 0.19261 0.46453 0.13709 1.00000
  Hg2 Hg 0.91786 0.16781 0.65835 1.00000
  Hg3 Hg 0.76592 0.16543 0.90972 1.00000
  Hg4 Hg 0.76203 0.74559 0.96492 1.00000
  Au1 Au 0.08201 0.84810 0.37870 1.00000
  Au2 Au 0.50119 0.84646 0.55348 1.00000
  Au3 Au 0.41946 0.48571 0.64491 1.00000
  Au4 Au 0.10406 0.21610 0.30527 1.00000
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