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CdInH2

Alexandria ALEX

Alex-ID: agm005696441 · 空间群: P-1 (#2)

基础信息

化学式
CdInH2
Alex-ID
agm005696441
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
153.76
ų
晶胞参数 a
8.2287
Å
晶胞参数 b
2.9717
Å
晶胞参数 c
7.3365
Å
α 角
89.25
°
β 角
69.37
°
γ 角
67.65
°

组成

元素组成(原子分数)
组成信息
化学式
CdInH2
Cd
2.00 · 25.0%
In
2.00 · 25.0%
H
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0842
eV/atom
形成能
0.0467
eV/atom
校正后总能量
-19.9717
eV
原始总能量
-19.9717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0544
eV
费米能级态密度
1.3446
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8946_spg2

分解产物

Cd4In3 CdIn6 CdH4

计算时间

2023-07-10 19:10:34.689871

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: agm005696441).

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 agm005696441
data_agm005696441
_cell_length_a     8.22874
_cell_length_b     2.97168
_cell_length_c     7.33653
_cell_angle_alpha  89.25068
_cell_angle_beta   69.36669
_cell_angle_gamma  67.64998
_cell_volume       153.75868
_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 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  In1 In 0.14689 0.84913 0.78797 1.00000
  In2 In 0.85311 0.15087 0.21203 1.00000
  H1 H 0.66288 0.07371 0.90606 1.00000
  H2 H 0.33712 0.92629 0.09394 1.00000
  H3 H 0.61149 0.15235 0.83601 1.00000
  H4 H 0.38851 0.84765 0.16399 1.00000
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