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Ca(FeCl4)2

Alexandria ALEX

Alex-ID: agm050953897 · 空间群: C2/m (#12)

基础信息

化学式
Ca(FeCl4)2
Alex-ID
agm050953897
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
379.95
ų
晶胞参数 a
7.7605
Å
晶胞参数 b
7.7605
Å
晶胞参数 c
6.3946
Å
α 角
85.90
°
β 角
94.10
°
γ 角
97.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(FeCl4)2
Ca
1.00 · 9.1%
Fe
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-1.6341
eV/atom
校正后总能量
-46.9333
eV
原始总能量
-46.9333
eV

电子结构

间接带隙
1.2079
eV
直接带隙
1.2862
eV
费米能级态密度
-0.0026
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C8_850_spg12

分解产物

Ca(FeCl4)2

计算时间

2024-12-09 22:49:02

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: agm050953897).

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 agm050953897
data_agm050953897
_cell_length_a     7.76047
_cell_length_b     7.76047
_cell_length_c     6.39462
_cell_angle_alpha  85.90196
_cell_angle_beta   94.09804
_cell_angle_gamma  97.66780
_cell_volume       379.94887
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.78873 0.21127 0.36530 1.00000
  Fe2 Fe 0.21127 0.78873 0.63470 1.00000
  Cl1 Cl 0.28720 0.05397 0.75831 1.00000
  Cl2 Cl 0.94603 0.71280 0.75831 1.00000
  Cl3 Cl 0.71280 0.94603 0.24169 1.00000
  Cl4 Cl 0.38963 0.61037 0.75017 1.00000
  Cl5 Cl 0.05397 0.28720 0.24169 1.00000
  Cl6 Cl 0.80410 0.19590 0.71607 1.00000
  Cl7 Cl 0.19590 0.80410 0.28393 1.00000
  Cl8 Cl 0.61037 0.38963 0.24983 1.00000
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