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K5H5Pd

Alexandria ALEX

Alex-ID: agm003673336 · 空间群: C2/m (#12)

基础信息

化学式
K5H5Pd
Alex-ID
agm003673336
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
246.63
ų
晶胞参数 a
4.0137
Å
晶胞参数 b
7.3165
Å
晶胞参数 c
9.4299
Å
α 角
111.27
°
β 角
90.00
°
γ 角
105.92
°

组成

元素组成(原子分数)
组成信息
化学式
K5H5Pd
K
5.00 · 45.5%
H
5.00 · 45.5%
Pd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0834
eV/atom
形成能
-0.2040
eV/atom
校正后总能量
-29.1464
eV
原始总能量
-29.1464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0367
eV
费米能级态密度
3.2108
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_45_spg12

分解产物

K2H2Pd KH

计算时间

2022-04-09 12:51:06.209244

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: agm003673336).

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 agm003673336
data_agm003673336
_cell_length_a     4.01370
_cell_length_b     7.31646
_cell_length_c     9.42993
_cell_angle_alpha  111.26647
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91984
_cell_volume       246.63124
_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 0.67348 0.34696 0.29346 1.00000
  K2 K 0.62346 0.24692 0.85576 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.37654 0.75308 0.14424 1.00000
  K5 K 0.32652 0.65304 0.70654 1.00000
  H1 H 0.02385 0.04770 0.19424 1.00000
  H2 H 0.64663 0.29325 0.57283 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.35337 0.70675 0.42717 1.00000
  H5 H 0.97615 0.95230 0.80576 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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