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CdF2

Alexandria ALEX

Alex-ID: agm075575892 · 空间群: P2_1/c (#14)

基础信息

化学式
CdF2
Alex-ID
agm075575892
元素数
2
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
175.20
ų
晶胞参数 a
5.6463
Å
晶胞参数 b
5.4889
Å
晶胞参数 c
5.7126
Å
α 角
90.00
°
β 角
98.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CdF2
Cd
4.00 · 33.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-2.4900
eV/atom
校正后总能量
-44.9386
eV
原始总能量
-44.9386
eV

电子结构

间接带隙
2.8669
eV
直接带隙
2.8669
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_8310_spg2

分解产物

CdF2

计算时间

2025-01-14 13:06:31

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: agm075575892).

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 agm075575892
data_agm075575892
_cell_length_a     5.64630
_cell_length_b     5.48886
_cell_length_c     5.71256
_cell_angle_alpha  90.00000
_cell_angle_beta   98.27496
_cell_angle_gamma  90.00000
_cell_volume       175.19882
_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
  Cd1 Cd 0.73197 0.52371 0.78405 1.00000
  Cd2 Cd 0.26803 0.02371 0.71595 1.00000
  Cd3 Cd 0.26803 0.47629 0.21595 1.00000
  Cd4 Cd 0.73197 0.97629 0.28405 1.00000
  F1 F 0.95554 0.72983 0.09185 1.00000
  F2 F 0.53998 0.24948 0.01523 1.00000
  F3 F 0.04446 0.27017 0.90815 1.00000
  F4 F 0.46002 0.75052 0.98477 1.00000
  F5 F 0.95554 0.77017 0.59185 1.00000
  F6 F 0.53998 0.25052 0.51523 1.00000
  F7 F 0.46002 0.74948 0.48477 1.00000
  F8 F 0.04446 0.22983 0.40815 1.00000
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