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K2H12PdPb3

Alexandria ALEX

Alex-ID: agm095017638 · 空间群: P1 (#1)

基础信息

化学式
K2H12PdPb3
Alex-ID
agm095017638
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
289.04
ų
晶胞参数 a
8.1166
Å
晶胞参数 b
7.2586
Å
晶胞参数 c
7.0252
Å
α 角
58.84
°
β 角
57.82
°
γ 角
62.12
°

组成

元素组成(原子分数)
组成信息
化学式
K2H12PdPb3
K
2.00 · 11.1%
H
12.00 · 66.7%
Pd
1.00 · 5.6%
Pb
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
0.0224
eV/atom
校正后总能量
-56.9952
eV
原始总能量
-56.9952
eV

电子结构

间接带隙
1.8997
eV
直接带隙
2.1024
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_689_spg1

分解产物

K2H6Pd H6Pb Pb

计算时间

2025-05-26 13:12:34

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: agm095017638).

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 agm095017638
data_agm095017638
_cell_length_a     8.11662
_cell_length_b     7.25860
_cell_length_c     7.02523
_cell_angle_alpha  58.84202
_cell_angle_beta   57.82170
_cell_angle_gamma  62.11725
_cell_volume       289.04371
_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 0.40144 0.24881 0.46465 1.00000
  K2 K 0.74805 0.52460 0.55508 1.00000
  H1 H 0.82566 0.82217 0.02586 1.00000
  H2 H 0.02783 0.18152 0.92758 1.00000
  H3 H 0.16341 0.81790 0.97777 1.00000
  H4 H 0.73345 0.20173 0.98604 1.00000
  H5 H 0.01439 0.08799 0.69294 1.00000
  H6 H 0.82611 0.93000 0.28269 1.00000
  H7 H 0.11258 0.38639 0.28118 1.00000
  H8 H 0.82782 0.74726 0.69042 1.00000
  H9 H 0.44791 0.89233 0.42162 1.00000
  H10 H 0.74383 0.18948 0.49663 1.00000
  H11 H 0.44828 0.48134 0.97138 1.00000
  H12 H 0.55775 0.59726 0.24954 1.00000
  Pd1 Pd 0.93318 0.99901 0.98387 1.00000
  Pb1 Pb 0.49512 0.91393 0.11260 1.00000
  Pb2 Pb 0.21113 0.52219 0.93794 1.00000
  Pb3 Pb 0.98205 0.95609 0.44219 1.00000
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