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CsHgClF2

Alexandria ALEX

Alex-ID: agm077948301 · 空间群: P2_1/m (#11)

基础信息

化学式
CsHgClF2
Alex-ID
agm077948301
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
266.59
ų
晶胞参数 a
8.1089
Å
晶胞参数 b
4.1305
Å
晶胞参数 c
8.3350
Å
α 角
90.00
°
β 角
107.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsHgClF2
Cs
2.00 · 20.0%
Hg
2.00 · 20.0%
Cl
2.00 · 20.0%
F
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0114
eV/atom
形成能
-2.0144
eV/atom
校正后总能量
-30.7686
eV
原始总能量
-30.7686
eV

电子结构

间接带隙
2.5131
eV
直接带隙
2.5416
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_28_spg11

分解产物

CsHgF3 Cs2Hg(ClF)2 HgCl2

计算时间

2025-03-03 07:22:52

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: agm077948301).

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 agm077948301
data_agm077948301
_cell_length_a     8.10889
_cell_length_b     4.13054
_cell_length_c     8.33504
_cell_angle_alpha  90.00000
_cell_angle_beta   107.26521
_cell_angle_gamma  90.00000
_cell_volume       266.59494
_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 0.81086 0.25000 0.26237 1.00000
  Cs2 Cs 0.18914 0.75000 0.73763 1.00000
  Hg1 Hg 0.33509 0.75000 0.33160 1.00000
  Hg2 Hg 0.66491 0.25000 0.66840 1.00000
  Cl1 Cl 0.67701 0.75000 0.87822 1.00000
  Cl2 Cl 0.32299 0.25000 0.12178 1.00000
  F1 F 0.07600 0.75000 0.35573 1.00000
  F2 F 0.92400 0.25000 0.64427 1.00000
  F3 F 0.62036 0.75000 0.44344 1.00000
  F4 F 0.37964 0.25000 0.55656 1.00000
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