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KHg(PH3)2

Alexandria ALEX

Alex-ID: agm004946728 · 空间群: Cmcm (#63)

基础信息

化学式
KHg(PH3)2
Alex-ID
agm004946728
元素数
4
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
313.14
ų
晶胞参数 a
7.1364
Å
晶胞参数 b
7.1364
Å
晶胞参数 c
6.1488
Å
α 角
89.98
°
β 角
89.98
°
γ 角
89.57
°

组成

元素组成(原子分数)
组成信息
化学式
KHg(PH3)2
K
2.00 · 10.0%
Hg
2.00 · 10.0%
P
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1168
eV/atom
形成能
-0.0868
eV/atom
校正后总能量
-65.1777
eV
原始总能量
-65.1777
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
5.4669
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1217_spg63

分解产物

KPH6 KPH2 Hg PH3

计算时间

2022-07-23 14:05:05.099795

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: agm004946728).

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 agm004946728
data_agm004946728
_cell_length_a     7.13643
_cell_length_b     7.13643
_cell_length_c     6.14884
_cell_angle_alpha  89.97785
_cell_angle_beta   89.97785
_cell_angle_gamma  89.56929
_cell_volume       313.14376
_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 0.20745 0.79255 0.25000 1.00000
  K2 K 0.79255 0.20745 0.75000 1.00000
  Hg1 Hg 0.56855 0.43145 0.25000 1.00000
  Hg2 Hg 0.43145 0.56855 0.75000 1.00000
  P1 P 0.26136 0.11673 0.74811 1.00000
  P2 P 0.88327 0.73864 0.75189 1.00000
  P3 P 0.73864 0.88327 0.25189 1.00000
  P4 P 0.11673 0.26136 0.24811 1.00000
  H1 H 0.91737 0.30710 0.24678 1.00000
  H2 H 0.69290 0.08263 0.25322 1.00000
  H3 H 0.08263 0.69290 0.75322 1.00000
  H4 H 0.30710 0.91737 0.74678 1.00000
  H5 H 0.15927 0.39367 0.07649 1.00000
  H6 H 0.60633 0.84073 0.42351 1.00000
  H7 H 0.84073 0.60633 0.92351 1.00000
  H8 H 0.39367 0.15927 0.57649 1.00000
  H9 H 0.15765 0.39426 0.41946 1.00000
  H10 H 0.60574 0.84235 0.08054 1.00000
  H11 H 0.84235 0.60574 0.58054 1.00000
  H12 H 0.39426 0.15765 0.91946 1.00000
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