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K2P2H5

Alexandria ALEX

Alex-ID: agm007136736 · 空间群: P1 (#1)

基础信息

化学式
K2P2H5
Alex-ID
agm007136736
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
324.35
ų
晶胞参数 a
4.4815
Å
晶胞参数 b
7.5510
Å
晶胞参数 c
9.9549
Å
α 角
96.45
°
β 角
75.92
°
γ 角
89.07
°

组成

元素组成(原子分数)
组成信息
化学式
K2P2H5
K
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
-0.2702
eV/atom
校正后总能量
-63.3090
eV
原始总能量
-63.3090
eV

电子结构

间接带隙
2.2973
eV
直接带隙
2.4936
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_2238_spg1

分解产物

KPH6 KPH2

计算时间

2025-01-15 18:34:09

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: agm007136736).

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 agm007136736
data_agm007136736
_cell_length_a     4.48153
_cell_length_b     7.55099
_cell_length_c     9.95486
_cell_angle_alpha  96.44721
_cell_angle_beta   75.91591
_cell_angle_gamma  89.07074
_cell_volume       324.34802
_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 0.39613 0.92993 0.24413 1.00000
  K2 K 0.62769 0.19602 0.75891 1.00000
  K3 K 0.89988 0.43174 0.23629 1.00000
  K4 K 0.11019 0.69908 0.75442 1.00000
  P1 P 0.00874 0.05478 0.99864 1.00000
  P2 P 0.49553 0.56725 0.99773 1.00000
  P3 P 0.76414 0.82300 0.49899 1.00000
  P4 P 0.32153 0.31141 0.49590 1.00000
  H1 H 0.93808 0.23396 0.97615 1.00000
  H2 H 0.79117 0.61583 0.01902 1.00000
  H3 H 0.30434 0.10482 0.01889 1.00000
  H4 H 0.43019 0.74639 0.97322 1.00000
  H5 H 0.44531 0.87847 0.52229 1.00000
  H6 H 0.18073 0.34468 0.66952 1.00000
  H7 H 0.36218 0.28295 0.32271 1.00000
  H8 H 0.68537 0.64223 0.52021 1.00000
  H9 H 0.10692 0.17369 0.49868 1.00000
  H10 H 0.13188 0.46379 0.49432 1.00000
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