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CdInFe6

Alexandria ALEX

Alex-ID: agm006217543 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CdInFe6
Alex-ID
agm006217543
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
442.37
ų
晶胞参数 a
6.5980
Å
晶胞参数 b
6.5977
Å
晶胞参数 c
10.7535
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.09
°

组成

元素组成（原子分数）
组成信息
化学式
CdInFe6
Cd
4.00 · 12.5%
Fe
24.00 · 75.0%
In
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.2463
eV/atom
形成能
0.2452
eV/atom
校正后总能量
-210.0314
eV
原始总能量
-210.0314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
23.0747
总磁矩
58.7825
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

Cd4In3 CdIn6 Fe

计算时间

2023-12-06 18:44:40.252872

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: agm006217543).

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 agm006217543
data_agm006217543
_cell_length_a     6.59797
_cell_length_b     6.59765
_cell_length_c     10.75350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.08826
_cell_volume       442.37334
_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 0.25031 0.74967 0.75000 1.00000
  Cd2 Cd 0.74967 0.25031 0.75000 1.00000
  Cd3 Cd 0.50001 0.50001 0.50037 1.00000
  Cd4 Cd 0.50001 0.50001 0.99963 1.00000
  Fe1 Fe 0.25034 0.74964 0.50006 1.00000
  Fe2 Fe 0.87558 0.62455 0.62466 1.00000
  Fe3 Fe 0.12438 0.37541 0.62466 1.00000
  Fe4 Fe 0.74964 0.25034 0.50006 1.00000
  Fe5 Fe 0.37541 0.12438 0.62466 1.00000
  Fe6 Fe 0.62455 0.87558 0.62466 1.00000
  Fe7 Fe 0.49999 0.49999 0.25000 1.00000
  Fe8 Fe 0.12541 0.37472 0.37484 1.00000
  Fe9 Fe 0.37472 0.12541 0.37484 1.00000
  Fe10 Fe 0.25034 0.74964 0.99994 1.00000
  Fe11 Fe 0.87454 0.62523 0.12516 1.00000
  Fe12 Fe 0.12541 0.37472 0.12516 1.00000
  Fe13 Fe 0.74964 0.25034 0.99994 1.00000
  Fe14 Fe 0.37472 0.12541 0.12516 1.00000
  Fe15 Fe 0.62523 0.87454 0.12516 1.00000
  Fe16 Fe 0.49999 0.49999 0.75000 1.00000
  Fe17 Fe 0.12438 0.37541 0.87534 1.00000
  Fe18 Fe 0.37541 0.12438 0.87534 1.00000
  Fe19 Fe 0.99999 0.99999 0.25000 1.00000
  Fe20 Fe 0.62523 0.87454 0.37484 1.00000
  Fe21 Fe 0.87454 0.62523 0.37484 1.00000
  Fe22 Fe 0.99999 0.99999 0.75000 1.00000
  Fe23 Fe 0.62455 0.87558 0.87534 1.00000
  Fe24 Fe 0.87558 0.62455 0.87534 1.00000
  In1 In 0.25019 0.74979 0.25000 1.00000
  In2 In 0.74979 0.25019 0.25000 1.00000
  In3 In 0.00000 0.00000 0.50030 1.00000
  In4 In 0.00000 0.00000 0.99970 1.00000
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