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CaCdF4

Alexandria ALEX

Alex-ID: agm002147992 · 空间群: I4_1/amd (#141)

基础信息

化学式
CaCdF4
Alex-ID
agm002147992
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
166.39
ų
晶胞参数 a
5.4991
Å
晶胞参数 b
5.4991
Å
晶胞参数 c
6.7394
Å
α 角
65.90
°
β 角
65.90
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
CaCdF4
Ca
2.00 · 16.7%
F
8.00 · 66.7%
Cd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-3.3705
eV/atom
校正后总能量
-57.6621
eV
原始总能量
-57.6621
eV

电子结构

间接带隙
4.2545
eV
直接带隙
4.2545
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

CdF2 CaF2

计算时间

2018-06-12 08:24:14

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: agm002147992).

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 agm002147992
data_agm002147992
_cell_length_a     5.49908
_cell_length_b     5.49910
_cell_length_c     6.73939
_cell_angle_alpha  65.90172
_cell_angle_beta   65.89748
_cell_angle_gamma  89.98748
_cell_volume       166.39214
_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
  Ca1 Ca 0.37499 0.62501 0.25000 1.00000
  Ca2 Ca 0.62501 0.37499 0.75001 1.00000
  F1 F 0.25023 0.49986 0.00007 1.00000
  F2 F 0.00014 0.25018 0.50005 1.00000
  F3 F 0.49977 0.74970 0.50003 1.00000
  F4 F 0.74975 0.00014 0.00008 1.00000
  F5 F 0.25025 0.99986 0.99993 1.00000
  F6 F 0.50024 0.25030 0.49998 1.00000
  F7 F 0.99986 0.74982 0.49996 1.00000
  F8 F 0.74977 0.50014 0.99994 1.00000
  Cd1 Cd 0.87500 0.12500 0.25001 1.00000
  Cd2 Cd 0.12500 0.87500 0.75000 1.00000
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