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K2CdH5

Alexandria ALEX

Alex-ID: agm003473136 · 空间群: Cmcm (#63)

基础信息

化学式
K2CdH5
Alex-ID
agm003473136
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
307.82
ų
晶胞参数 a
4.4289
Å
晶胞参数 b
6.6152
Å
晶胞参数 c
11.1497
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.56
°

组成

元素组成(原子分数)
组成信息
化学式
K2CdH5
K
4.00 · 25.0%
Cd
2.00 · 12.5%
H
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2980
eV/atom
形成能
0.0870
eV/atom
校正后总能量
-37.2613
eV
原始总能量
-37.2613
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
2.7481
总磁矩
1.8922
μB

其他信息

原型 ID

AB2C5_2_spg63

分解产物

KH7 CdH4 K2CdH4

计算时间

2022-02-20 18:43:32.785274

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: agm003473136).

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 agm003473136
data_agm003473136
_cell_length_a     4.42889
_cell_length_b     6.61523
_cell_length_c     11.14969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.55728
_cell_volume       307.81857
_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
  K1 K 0.85645 0.71289 0.41816 1.00000
  K2 K 0.85645 0.71289 0.08184 1.00000
  K3 K 0.14355 0.28711 0.58184 1.00000
  K4 K 0.14355 0.28711 0.91816 1.00000
  Cd1 Cd 0.83577 0.67154 0.75000 1.00000
  Cd2 Cd 0.16423 0.32846 0.25000 1.00000
  H1 H 0.94236 0.88472 0.86614 1.00000
  H2 H 0.94236 0.88472 0.63386 1.00000
  H3 H 0.26679 0.53358 0.37448 1.00000
  H4 H 0.26679 0.53358 0.12552 1.00000
  H5 H 0.68613 0.37225 0.25000 1.00000
  H6 H 0.31387 0.62775 0.75000 1.00000
  H7 H 0.73321 0.46642 0.62552 1.00000
  H8 H 0.73321 0.46642 0.87448 1.00000
  H9 H 0.05764 0.11528 0.13386 1.00000
  H10 H 0.05764 0.11528 0.36614 1.00000
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