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Sr2SnHg4

Alexandria ALEX

Alex-ID: agm006008705 · 空间群: P2_1/m (#11)

基础信息

化学式
Sr2SnHg4
Alex-ID
agm006008705
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
410.87
ų
晶胞参数 a
6.5499
Å
晶胞参数 b
6.6187
Å
晶胞参数 c
9.7874
Å
α 角
90.00
°
β 角
104.46
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2SnHg4
Sr
4.00 · 28.6%
Sn
2.00 · 14.3%
Hg
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0716
eV/atom
形成能
-0.3741
eV/atom
校正后总能量
-22.8892
eV
原始总能量
-22.8892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0265
eV
费米能级态密度
7.3778
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3348_spg11

分解产物

SrHg3 SrSnHg

计算时间

2023-10-16 02:51:47

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: agm006008705).

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 agm006008705
data_agm006008705
_cell_length_a     6.54992
_cell_length_b     6.61868
_cell_length_c     9.78739
_cell_angle_alpha  90.00000
_cell_angle_beta   104.45550
_cell_angle_gamma  90.00000
_cell_volume       410.86846
_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 0.29457 0.25000 0.01884 1.00000
  Sr2 Sr 0.70543 0.75000 0.98116 1.00000
  Sr3 Sr 0.13623 0.75000 0.41112 1.00000
  Sr4 Sr 0.86377 0.25000 0.58888 1.00000
  Sn1 Sn 0.90144 0.25000 0.21317 1.00000
  Sn2 Sn 0.09856 0.75000 0.78683 1.00000
  Hg1 Hg 0.60203 0.52680 0.29591 1.00000
  Hg2 Hg 0.78143 0.25000 0.89944 1.00000
  Hg3 Hg 0.21857 0.75000 0.10056 1.00000
  Hg4 Hg 0.60203 0.97320 0.29591 1.00000
  Hg5 Hg 0.67931 0.75000 0.58587 1.00000
  Hg6 Hg 0.39797 0.02680 0.70409 1.00000
  Hg7 Hg 0.39797 0.47320 0.70409 1.00000
  Hg8 Hg 0.32069 0.25000 0.41413 1.00000
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