导航

HEAS Data Platform · 材料科学计算数据库

K2(PH3)3

Alexandria ALEX

Alex-ID: agm006201528 · 空间群: P1 (#1)

基础信息

化学式
K2(PH3)3
Alex-ID
agm006201528
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
255.93
ų
晶胞参数 a
4.8788
Å
晶胞参数 b
6.1519
Å
晶胞参数 c
9.1476
Å
α 角
110.96
°
β 角
89.45
°
γ 角
87.04
°

组成

元素组成(原子分数)
组成信息
化学式
K2(PH3)3
K
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0251
eV/atom
形成能
-0.2268
eV/atom
校正后总能量
-50.7663
eV
原始总能量
-50.7663
eV

电子结构

间接带隙
2.7170
eV
直接带隙
2.8785
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1564_spg1

分解产物

KPH2 KPH6 PH3

计算时间

2024-02-23 04:04:05

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: agm006201528).

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 agm006201528
data_agm006201528
_cell_length_a     4.87875
_cell_length_b     6.15191
_cell_length_c     9.14757
_cell_angle_alpha  110.95619
_cell_angle_beta   89.45089
_cell_angle_gamma  87.03703
_cell_volume       255.93256
_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 0.56290 0.02294 0.17565 1.00000
  K2 K 0.13179 0.20584 0.79289 1.00000
  P1 P 0.65234 0.10076 0.53798 1.00000
  P2 P 0.07588 0.78179 0.94278 1.00000
  P3 P 0.13087 0.50785 0.36631 1.00000
  H1 H 0.44926 0.93111 0.51110 1.00000
  H2 H 0.95038 0.69604 0.36080 1.00000
  H3 H 0.54833 0.48322 0.10403 1.00000
  H4 H 0.92932 0.76656 0.80466 1.00000
  H5 H 0.44880 0.28695 0.55730 1.00000
  H6 H 0.67713 0.49167 0.05959 1.00000
  H7 H 0.91663 0.38032 0.40085 1.00000
  H8 H 0.33601 0.72398 0.85894 1.00000
  H9 H 0.19036 0.62097 0.52713 1.00000
获取直接链接