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Cd2Fe

Alexandria ALEX

Alex-ID: agm005430089 · 空间群: C2/m (#12)

基础信息

化学式
Cd2Fe
Alex-ID
agm005430089
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
108.63
ų
晶胞参数 a
5.3482
Å
晶胞参数 b
5.3482
Å
晶胞参数 c
7.4157
Å
α 角
69.13
°
β 角
69.13
°
γ 角
33.49
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2Fe
Cd
4.00 · 66.7%
Fe
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1981
eV/atom
形成能
0.1981
eV/atom
校正后总能量
-19.4311
eV
原始总能量
-19.4311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
3.0491
总磁矩
4.9801
μB

其他信息

原型 ID

AB2_4_spg12

分解产物

Fe Cd

计算时间

2023-03-20 19:02:53.902425

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: agm005430089).

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 agm005430089
data_agm005430089
_cell_length_a     5.34816
_cell_length_b     5.34816
_cell_length_c     7.41565
_cell_angle_alpha  69.13390
_cell_angle_beta   69.13390
_cell_angle_gamma  33.48549
_cell_volume       108.62934
_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 0.51652 0.51652 0.78536 1.00000
  Cd2 Cd 0.83501 0.83501 0.60933 1.00000
  Cd3 Cd 0.16499 0.16499 0.39067 1.00000
  Cd4 Cd 0.48348 0.48348 0.21464 1.00000
  Fe1 Fe 0.80968 0.80968 0.06205 1.00000
  Fe2 Fe 0.19032 0.19032 0.93795 1.00000
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