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CdFeIr2

Alexandria ALEX

Alex-ID: agm002829589 · 空间群: I-42d (#122)

基础信息

化学式
CdFeIr2
Alex-ID
agm002829589
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
131.38
ų
晶胞参数 a
7.1658
Å
晶胞参数 b
7.1658
Å
晶胞参数 c
5.6763
Å
α 角
50.86
°
β 角
50.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CdFeIr2
Ir
4.00 · 50.0%
Fe
2.00 · 25.0%
Cd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6893
eV/atom
形成能
0.6343
eV/atom
校正后总能量
-49.1420
eV
原始总能量
-49.1420
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
6.6689
总磁矩
0.0015
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

FeIr Fe3Ir8 Cd41Ir8

计算时间

2017-02-23 19:19:07

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: agm002829589).

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 agm002829589
data_agm002829589
_cell_length_a     7.16578
_cell_length_b     7.16578
_cell_length_c     5.67630
_cell_angle_alpha  50.86122
_cell_angle_beta   50.86122
_cell_angle_gamma  90.00000
_cell_volume       131.37808
_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
  Ir1 Ir 0.56585 0.12500 0.25000 1.00000
  Ir2 Ir 0.18415 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.43415 0.75000 1.00000
  Ir4 Ir 0.87500 0.81585 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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