导航

HEAS Data Platform · 材料科学计算数据库

KCdH4Pd

Alexandria ALEX

Alex-ID: agm007657936 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
KCdH4Pd
Alex-ID
agm007657936
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
206.39
ų
晶胞参数 a
5.1242
Å
晶胞参数 b
5.3382
Å
晶胞参数 c
7.5524
Å
α 角
92.52
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KCdH4Pd
K
2.00 · 14.3%
Cd
2.00 · 14.3%
H
8.00 · 57.1%
Pd
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1099
eV/atom
形成能
-0.1665
eV/atom
校正后总能量
-42.6864
eV
原始总能量
-42.6864
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3240
eV
费米能级态密度
1.1034
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_1277_spg11

分解产物

Cd2Pd CdH4 K2H6Pd CdPd

计算时间

2024-02-09 05:15:53

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: agm007657936).

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 agm007657936
data_agm007657936
_cell_length_a     5.12422
_cell_length_b     5.33825
_cell_length_c     7.55239
_cell_angle_alpha  92.51947
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.39117
_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 0.75000 0.74264 0.84526 1.00000
  K2 K 0.25000 0.25736 0.15474 1.00000
  Cd1 Cd 0.75000 0.18990 0.53560 1.00000
  Cd2 Cd 0.25000 0.81010 0.46440 1.00000
  H1 H 0.55101 0.26398 0.78476 1.00000
  H2 H 0.05101 0.73602 0.21524 1.00000
  H3 H 0.44899 0.73602 0.21524 1.00000
  H4 H 0.94899 0.26398 0.78476 1.00000
  H5 H 0.75000 0.01949 0.16896 1.00000
  H6 H 0.25000 0.98051 0.83104 1.00000
  H7 H 0.75000 0.50773 0.39998 1.00000
  H8 H 0.25000 0.49227 0.60002 1.00000
  Pd1 Pd 0.75000 0.77654 0.29196 1.00000
  Pd2 Pd 0.25000 0.22346 0.70804 1.00000
获取直接链接