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Cs2ZnF3

Alexandria ALEX

Alex-ID: agm003417536 · 空间群: C2/c (#15)

基础信息

化学式
Cs2ZnF3
Alex-ID
agm003417536
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
282.23
ų
晶胞参数 a
6.1814
Å
晶胞参数 b
7.7514
Å
晶胞参数 c
6.9207
Å
α 角
106.02
°
β 角
116.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2ZnF3
Cs
4.00 · 33.3%
Zn
2.00 · 16.7%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3244
eV/atom
形成能
-2.2967
eV/atom
校正后总能量
-42.0660
eV
原始总能量
-42.0660
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
3.0911
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_7_spg15

分解产物

Cs3ZnF5 Zn CsF

计算时间

2022-02-13 02:43:28.088846

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: agm003417536).

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 agm003417536
data_agm003417536
_cell_length_a     6.18136
_cell_length_b     7.75139
_cell_length_c     6.92074
_cell_angle_alpha  106.01958
_cell_angle_beta   116.52463
_cell_angle_gamma  90.00000
_cell_volume       282.23270
_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 0.66291 0.58387 0.33239 1.00000
  Cs2 Cs 0.66948 0.08387 0.33239 1.00000
  Cs3 Cs 0.33052 0.91613 0.66761 1.00000
  Cs4 Cs 0.33709 0.41613 0.66761 1.00000
  Zn1 Zn 0.99329 0.75000 1.00000 1.00000
  Zn2 Zn 0.00671 0.25000 0.00000 1.00000
  F1 F 0.33525 0.25000 0.00000 1.00000
  F2 F 0.66475 0.75000 1.00000 1.00000
  F3 F 0.13259 0.06529 0.26002 1.00000
  F4 F 0.87257 0.43471 0.73998 1.00000
  F5 F 0.12743 0.56529 0.26002 1.00000
  F6 F 0.86741 0.93471 0.73998 1.00000
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