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K2H5Pd2

Alexandria ALEX

Alex-ID: agm007136715 · 空间群: Imma (#74)

基础信息

化学式
K2H5Pd2
Alex-ID
agm007136715
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
243.43
ų
晶胞参数 a
10.3170
Å
晶胞参数 b
10.3170
Å
晶胞参数 c
5.0182
Å
α 角
75.92
°
β 角
75.92
°
γ 角
28.09
°

组成

元素组成(原子分数)
组成信息
化学式
K2H5Pd2
K
4.00 · 22.2%
H
10.00 · 55.6%
Pd
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0856
eV/atom
形成能
-0.2412
eV/atom
校正后总能量
-61.9196
eV
原始总能量
-61.9196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.1106
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1020_spg9

分解产物

HPd K2H4Pd

计算时间

2024-01-27 17:48:13.314113

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: agm007136715).

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 agm007136715
data_agm007136715
_cell_length_a     10.31697
_cell_length_b     10.31697
_cell_length_c     5.01823
_cell_angle_alpha  75.91520
_cell_angle_beta   75.91520
_cell_angle_gamma  28.08626
_cell_volume       243.43208
_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 0.12500 0.61953 0.12777 1.00000
  K2 K 0.87514 0.38036 0.37222 1.00000
  K3 K 0.61964 0.12486 0.62778 1.00000
  K4 K 0.38047 0.87500 0.87223 1.00000
  H1 H 0.74920 0.75029 0.50026 1.00000
  H2 H 0.24971 0.25080 0.49974 1.00000
  H3 H 0.74920 0.75029 0.00026 1.00000
  H4 H 0.24971 0.25080 0.99974 1.00000
  H5 H 0.16008 0.66688 0.58649 1.00000
  H6 H 0.84030 0.33274 0.91352 1.00000
  H7 H 0.66726 0.15970 0.08648 1.00000
  H8 H 0.33312 0.83992 0.41351 1.00000
  H9 H 0.50032 0.49969 0.74994 1.00000
  H10 H 0.50031 0.49968 0.25006 1.00000
  Pd1 Pd 0.99951 0.50049 0.75000 1.00000
  Pd2 Pd 0.49951 0.00049 0.25000 1.00000
  Pd3 Pd 0.25556 0.74444 0.50000 1.00000
  Pd4 Pd 0.74489 0.25511 0.00000 1.00000
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