CsHg4H

Alexandria ALEX

Alex-ID: agm005776751 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsHg4H

Alex-ID

agm005776751

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

385.06

Å³

晶胞参数 a

11.5217

晶胞参数 b

9.0080

晶胞参数 c

9.1873

α 角

119.36

β 角

140.57

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsHg4H

2.00 · 16.7%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1281

eV/atom

形成能

-0.0310

eV/atom

校正后总能量

-11.4515

原始总能量

-11.4515

电子结构

间接带隙

0.1686

直接带隙

0.5000

费米能级态密度

0.5760

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_2439_spg15

分解产物

CsH10 HgH4 Cs5Hg19

计算时间

2023-07-10 03:14:15.786032

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: agm005776751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005776751
data_agm005776751
_cell_length_a     11.52165
_cell_length_b     9.00802
_cell_length_c     9.18734
_cell_angle_alpha  119.35645
_cell_angle_beta   140.56894
_cell_angle_gamma  89.99995
_cell_volume       385.06341
_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 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.04213 0.04602 0.22945 1.00000
  Hg2 Hg 0.54213 0.18343 0.22945 1.00000
  Hg3 Hg 0.07584 0.36321 0.93687 1.00000
  Hg4 Hg 0.57584 0.57366 0.93687 1.00000
  Hg5 Hg 0.92416 0.63679 0.06313 1.00000
  Hg6 Hg 0.42416 0.42634 0.06313 1.00000
  Hg7 Hg 0.95787 0.95398 0.77055 1.00000
  Hg8 Hg 0.45787 0.81657 0.77055 1.00000
  H1 H 0.75000 0.00636 1.00000 1.00000
  H2 H 0.25000 0.99364 0.00000 1.00000

获取直接链接