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CsSn5Hg3

Alexandria ALEX

Alex-ID: agm072219082 · 空间群: P1 (#1)

基础信息

化学式
CsSn5Hg3
Alex-ID
agm072219082
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
306.99
ų
晶胞参数 a
8.9383
Å
晶胞参数 b
7.1660
Å
晶胞参数 c
6.5958
Å
α 角
52.77
°
β 角
69.80
°
γ 角
88.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsSn5Hg3
Cs
1.00 · 11.1%
Sn
5.00 · 55.6%
Hg
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1215
eV/atom
形成能
-0.0222
eV/atom
校正后总能量
-22.1529
eV
原始总能量
-22.1529
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
2.5333
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1100_spg1

分解产物

Cs5Hg19 Cs4Sn21Hg2 Hg

计算时间

2024-09-25 01:44:01.565685

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: agm072219082).

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 agm072219082
data_agm072219082
_cell_length_a     8.93833
_cell_length_b     7.16598
_cell_length_c     6.59585
_cell_angle_alpha  52.76872
_cell_angle_beta   69.79585
_cell_angle_gamma  87.99962
_cell_volume       306.99449
_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
  Cs1 Cs 0.88767 0.90575 0.27421 1.00000
  Sn1 Sn 0.43202 0.89305 0.69186 1.00000
  Sn2 Sn 0.69037 0.16367 0.68959 1.00000
  Sn3 Sn 0.35298 0.83686 0.25295 1.00000
  Sn4 Sn 0.63805 0.58219 0.14785 1.00000
  Sn5 Sn 0.32439 0.29502 0.70773 1.00000
  Hg1 Hg 0.50706 0.35790 0.98631 1.00000
  Hg2 Hg 0.05646 0.67646 0.84610 1.00000
  Hg3 Hg 0.11103 0.28907 0.40343 1.00000
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