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Ga2Sn2Hg15

Alexandria ALEX

Alex-ID: agm009038596 · 空间群: P-1 (#2)

基础信息

化学式
Ga2Sn2Hg15
Alex-ID
agm009038596
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
530.22
ų
晶胞参数 a
9.4378
Å
晶胞参数 b
9.0567
Å
晶胞参数 c
7.3336
Å
α 角
71.53
°
β 角
73.59
°
γ 角
64.87
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Sn2Hg15
Ga
2.00 · 10.5%
Sn
2.00 · 10.5%
Hg
15.00 · 78.9%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
0.1005
eV/atom
校正后总能量
-17.5691
eV
原始总能量
-17.5691
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0403
eV
费米能级态密度
5.9629
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C15_55_spg2

分解产物

Ga Sn Hg

计算时间

2024-03-05 00:18:56.173792

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: agm009038596).

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 agm009038596
data_agm009038596
_cell_length_a     9.43782
_cell_length_b     9.05673
_cell_length_c     7.33359
_cell_angle_alpha  71.52970
_cell_angle_beta   73.59272
_cell_angle_gamma  64.86711
_cell_volume       530.22012
_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
  Ga1 Ga 0.28938 0.01104 0.29819 1.00000
  Ga2 Ga 0.71062 0.98896 0.70181 1.00000
  Sn1 Sn 0.55453 0.79742 0.04522 1.00000
  Sn2 Sn 0.44547 0.20258 0.95478 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.75425 0.05832 0.13057 1.00000
  Hg5 Hg 0.24470 0.33888 0.63272 1.00000
  Hg6 Hg 0.35311 0.63715 0.42186 1.00000
  Hg7 Hg 0.75530 0.66112 0.36728 1.00000
  Hg8 Hg 0.64689 0.36285 0.57814 1.00000
  Hg9 Hg 0.24575 0.94168 0.86943 1.00000
  Hg10 Hg 0.87073 0.61876 0.74463 1.00000
  Hg11 Hg 0.15716 0.65377 0.83699 1.00000
  Hg12 Hg 0.94652 0.23983 0.76356 1.00000
  Hg13 Hg 0.12927 0.38124 0.25537 1.00000
  Hg14 Hg 0.84284 0.34623 0.16301 1.00000
  Hg15 Hg 0.05348 0.76017 0.23644 1.00000
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