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CdH5Ir

Alexandria ALEX

Alex-ID: agm005754569 · 空间群: C2/c (#15)

基础信息

化学式
CdH5Ir
Alex-ID
agm005754569
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
130.07
ų
晶胞参数 a
4.8710
Å
晶胞参数 b
4.8710
Å
晶胞参数 c
6.4581
Å
α 角
71.17
°
β 角
71.17
°
γ 角
100.49
°

组成

元素组成(原子分数)
组成信息
化学式
CdH5Ir
Cd
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.0620
eV/atom
校正后总能量
-52.8351
eV
原始总能量
-52.8351
eV

电子结构

间接带隙
1.4404
eV
直接带隙
1.5067
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_525_spg15

分解产物

Cd2H7Ir Ir H2

计算时间

2023-07-10 00:47:48.289656

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: agm005754569).

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 agm005754569
data_agm005754569
_cell_length_a     4.87097
_cell_length_b     4.87097
_cell_length_c     6.45814
_cell_angle_alpha  71.16812
_cell_angle_beta   71.16813
_cell_angle_gamma  100.49065
_cell_volume       130.06505
_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 0.07873 0.42127 0.25000 1.00000
  Cd2 Cd 0.92127 0.57873 0.75000 1.00000
  H1 H 0.20833 0.11051 0.13877 1.00000
  H2 H 0.30711 0.75140 0.46009 1.00000
  H3 H 0.61051 0.70833 0.63877 1.00000
  H4 H 0.65070 0.84930 0.25000 1.00000
  H5 H 0.74860 0.19289 0.03991 1.00000
  H6 H 0.25140 0.80711 0.96009 1.00000
  H7 H 0.34930 0.15070 0.75000 1.00000
  H8 H 0.38949 0.29167 0.36123 1.00000
  H9 H 0.69289 0.24860 0.53991 1.00000
  H10 H 0.79167 0.88949 0.86123 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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