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K5H6Pd

Alexandria ALEX

Alex-ID: agm003676739 · 空间群: C2/m (#12)

基础信息

化学式
K5H6Pd
Alex-ID
agm003676739
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
234.04
ų
晶胞参数 a
6.4584
Å
晶胞参数 b
6.5541
Å
晶胞参数 c
6.6713
Å
α 角
60.58
°
β 角
81.31
°
γ 角
72.08
°

组成

元素组成(原子分数)
组成信息
化学式
K5H6Pd
K
5.00 · 41.7%
H
6.00 · 50.0%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2049
eV/atom
形成能
-0.1022
eV/atom
校正后总能量
-31.3684
eV
原始总能量
-31.3684
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2454
eV
费米能级态密度
2.3697
总磁矩
0.8684
μB

其他信息

原型 ID

AB5C6_30_spg12

分解产物

K2H2Pd KH K2H4Pd

计算时间

2022-04-09 21:33:31.699201

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: agm003676739).

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 agm003676739
data_agm003676739
_cell_length_a     6.45840
_cell_length_b     6.55412
_cell_length_c     6.67134
_cell_angle_alpha  60.57953
_cell_angle_beta   81.30518
_cell_angle_gamma  72.07630
_cell_volume       234.03644
_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 0.50000 0.15884 0.68233 1.00000
  K2 K 0.00000 0.32031 0.35939 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.67969 0.64061 1.00000
  K5 K 0.50000 0.84116 0.31767 1.00000
  H1 H 0.73768 0.09762 0.32477 1.00000
  H2 H 0.26232 0.57761 0.32477 1.00000
  H3 H 0.16011 0.16985 0.00000 1.00000
  H4 H 0.83989 0.83015 1.00000 1.00000
  H5 H 0.73768 0.42239 0.67523 1.00000
  H6 H 0.26232 0.90238 0.67523 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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