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CdFe(H3Ir)2

Alexandria ALEX

Alex-ID: agm004946136 · 空间群: C2/c (#15)

基础信息

化学式
CdFe(H3Ir)2
Alex-ID
agm004946136
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
172.06
ų
晶胞参数 a
5.7312
Å
晶胞参数 b
5.7312
Å
晶胞参数 c
5.4771
Å
α 角
99.42
°
β 角
99.42
°
γ 角
98.82
°

组成

元素组成(原子分数)
组成信息
化学式
CdFe(H3Ir)2
Cd
2.00 · 10.0%
Fe
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1401
eV/atom
形成能
0.0771
eV/atom
校正后总能量
-91.5504
eV
原始总能量
-91.5504
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
7.1495
总磁矩
6.1540
μB

其他信息

原型 ID

ABC2D6_874_spg15

分解产物

Fe3Ir8 Cd2H7Ir FeH H2

计算时间

2023-01-11 13:55:05.546610

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: agm004946136).

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 agm004946136
data_agm004946136
_cell_length_a     5.73123
_cell_length_b     5.73123
_cell_length_c     5.47707
_cell_angle_alpha  99.41546
_cell_angle_beta   99.41546
_cell_angle_gamma  98.82481
_cell_volume       172.06399
_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 0.15554 0.84446 0.25000 1.00000
  Cd2 Cd 0.84446 0.15554 0.75000 1.00000
  Fe1 Fe 0.59778 0.40222 0.25000 1.00000
  Fe2 Fe 0.40222 0.59778 0.75000 1.00000
  H1 H 0.89889 0.45002 0.13972 1.00000
  H2 H 0.54998 0.10111 0.36028 1.00000
  H3 H 0.10111 0.54998 0.86028 1.00000
  H4 H 0.45002 0.89889 0.63972 1.00000
  H5 H 0.20901 0.25139 0.08664 1.00000
  H6 H 0.74861 0.79099 0.41336 1.00000
  H7 H 0.79099 0.74861 0.91336 1.00000
  H8 H 0.25139 0.20901 0.58664 1.00000
  H9 H 0.34098 0.52209 0.39897 1.00000
  H10 H 0.47791 0.65902 0.10103 1.00000
  H11 H 0.65902 0.47791 0.60103 1.00000
  H12 H 0.52209 0.34098 0.89897 1.00000
  Ir1 Ir 0.33272 0.07101 0.83689 1.00000
  Ir2 Ir 0.92899 0.66728 0.66311 1.00000
  Ir3 Ir 0.66728 0.92899 0.16311 1.00000
  Ir4 Ir 0.07101 0.33272 0.33689 1.00000
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