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Cs14RbHg

Alexandria ALEX

Alex-ID: agm005753152 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Cs14RbHg
Alex-ID
agm005753152
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
1,684.12
ų
晶胞参数 a
10.7158
Å
晶胞参数 b
10.7158
Å
晶胞参数 c
15.1420
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.40
°

组成

元素组成（原子分数）
组成信息
化学式
Cs14RbHg
Cs
14.00 · 87.5%
Rb
1.00 · 6.3%
Hg
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.0093
eV/atom
校正后总能量
-13.4666
eV
原始总能量
-13.4666
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
17.6069
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC14_31_spg38

分解产物

Cs2Hg Cs Rb

计算时间

2023-07-21 00:43:42.238655

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: agm005753152).

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 agm005753152
data_agm005753152
_cell_length_a     10.71575
_cell_length_b     10.71575
_cell_length_c     15.14202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.39651
_cell_volume       1684.11969
_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 0.10233 0.89767 0.00000 1.00000
  Cs2 Cs 0.57213 0.42787 0.00000 1.00000
  Cs3 Cs 0.15216 0.39853 0.50000 1.00000
  Cs4 Cs 0.04727 0.37548 0.00000 1.00000
  Cs5 Cs 0.60147 0.84784 0.50000 1.00000
  Cs6 Cs 0.62452 0.95273 0.00000 1.00000
  Cs7 Cs 0.44689 0.18107 0.68874 1.00000
  Cs8 Cs 0.44689 0.18107 0.31126 1.00000
  Cs9 Cs 0.81893 0.55311 0.68874 1.00000
  Cs10 Cs 0.81893 0.55311 0.31126 1.00000
  Cs11 Cs 0.33440 0.66560 0.76985 1.00000
  Cs12 Cs 0.33440 0.66560 0.23015 1.00000
  Cs13 Cs 0.90727 0.09273 0.71894 1.00000
  Cs14 Cs 0.90727 0.09273 0.28106 1.00000
  Rb1 Rb 0.12643 0.87357 0.50000 1.00000
  Hg1 Hg 0.75870 0.24130 0.50000 1.00000
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