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Cs3In8Hg3

Alexandria ALEX

Alex-ID: agm005684733 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Cs3In8Hg3
Alex-ID
agm005684733
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
508.89
ų
晶胞参数 a
5.0681
Å
晶胞参数 b
10.3763
Å
晶胞参数 c
10.3763
Å
α 角
79.61
°
β 角
75.86
°
γ 角
75.86
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3In8Hg3
Cs
3.00 · 21.4%
In
8.00 · 57.1%
Hg
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0766
eV/atom
形成能
-0.0475
eV/atom
校正后总能量
-26.4736
eV
原始总能量
-26.4736
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
5.8209
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_26_spg71

分解产物

CsIn3 CsHg2 In

计算时间

2023-06-29 11:08:36.482515

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: agm005684733).

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 agm005684733
data_agm005684733
_cell_length_a     5.06808
_cell_length_b     10.37634
_cell_length_c     10.37634
_cell_angle_alpha  79.61243
_cell_angle_beta   75.86466
_cell_angle_gamma  75.86466
_cell_volume       508.88622
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.80662 0.19338 0.19338 1.00000
  Cs3 Cs 0.19338 0.80662 0.80662 1.00000
  In1 In 0.61097 0.09283 0.68522 1.00000
  In2 In 0.38903 0.90717 0.31478 1.00000
  In3 In 0.61097 0.68522 0.09283 1.00000
  In4 In 0.38903 0.31478 0.90717 1.00000
  In5 In 0.81154 0.86328 0.51363 1.00000
  In6 In 0.18846 0.13672 0.48637 1.00000
  In7 In 0.81154 0.51363 0.86328 1.00000
  In8 In 0.18846 0.48637 0.13672 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.76459 0.23541 1.00000
  Hg3 Hg 0.00000 0.23541 0.76459 1.00000
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