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CsZnHg2F8

Alexandria ALEX

Alex-ID: agm004875641 · 空间群: P-1 (#2)

基础信息

化学式
CsZnHg2F8
Alex-ID
agm004875641
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
225.11
ų
晶胞参数 a
5.0948
Å
晶胞参数 b
5.1623
Å
晶胞参数 c
8.5880
Å
α 角
86.15
°
β 角
91.17
°
γ 角
87.63
°

组成

元素组成(原子分数)
组成信息
化学式
CsZnHg2F8
Cs
1.00 · 8.3%
Zn
1.00 · 8.3%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0570
eV/atom
形成能
-2.0512
eV/atom
校正后总能量
-38.8359
eV
原始总能量
-38.8359
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
6.1549
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_353_spg2

分解产物

CsHgF4 HgF2 ZnF2

计算时间

2022-12-23 05:42:00.854230

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: agm004875641).

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 agm004875641
data_agm004875641
_cell_length_a     5.09481
_cell_length_b     5.16233
_cell_length_c     8.58797
_cell_angle_alpha  86.14858
_cell_angle_beta   91.16769
_cell_angle_gamma  87.62786
_cell_volume       225.10883
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.47345 0.49452 0.79723 1.00000
  Hg2 Hg 0.52655 0.50548 0.20277 1.00000
  F1 F 0.17589 0.78606 0.18138 1.00000
  F2 F 0.68125 0.74158 0.01373 1.00000
  F3 F 0.85576 0.20847 0.16453 1.00000
  F4 F 0.82411 0.21394 0.81862 1.00000
  F5 F 0.31875 0.25842 0.98627 1.00000
  F6 F 0.14424 0.79153 0.83547 1.00000
  F7 F 0.54685 0.71328 0.59267 1.00000
  F8 F 0.45315 0.28672 0.40733 1.00000
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