导航

HEAS Data Platform · 材料科学计算数据库

KRb2H4Pd

Alexandria ALEX

Alex-ID: agm004769784 · 空间群: Fddd (#70)

基础信息

化学式
KRb2H4Pd
Alex-ID
agm004769784
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
464.98
ų
晶胞参数 a
5.8370
Å
晶胞参数 b
7.3891
Å
晶胞参数 c
12.0924
Å
α 角
84.53
°
β 角
76.03
°
γ 角
66.74
°

组成

元素组成(原子分数)
组成信息
化学式
KRb2H4Pd
K
2.00 · 12.5%
Rb
4.00 · 25.0%
H
8.00 · 50.0%
Pd
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2009
eV/atom
形成能
-0.1186
eV/atom
校正后总能量
-44.2757
eV
原始总能量
-44.2757
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.6263
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_512_spg70

分解产物

Rb2H4Pd K2H4Pd Rb

计算时间

2022-07-14 08:53:03.108779

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: agm004769784).

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 agm004769784
data_agm004769784
_cell_length_a     5.83699
_cell_length_b     7.38913
_cell_length_c     12.09239
_cell_angle_alpha  84.52991
_cell_angle_beta   76.03379
_cell_angle_gamma  66.73583
_cell_volume       464.97861
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.17579 0.00000 0.64841 1.00000
  Rb2 Rb 0.82421 1.00000 0.35159 1.00000
  Rb3 Rb 0.57421 0.50000 0.85159 1.00000
  Rb4 Rb 0.92579 0.50000 0.14841 1.00000
  H1 H 0.51962 0.83001 0.10181 1.00000
  H2 H 0.45144 0.16999 0.89819 1.00000
  H3 H 0.65037 0.83001 0.89819 1.00000
  H4 H 0.37857 0.16999 0.10181 1.00000
  H5 H 0.23038 0.66999 0.39819 1.00000
  H6 H 0.29856 0.33001 0.60181 1.00000
  H7 H 0.09963 0.66999 0.60181 1.00000
  H8 H 0.37143 0.33001 0.39819 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
获取直接链接