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KHg3P

Alexandria ALEX

Alex-ID: agm002123045 · 空间群: P1 (#1)

基础信息

化学式
KHg3P
Alex-ID
agm002123045
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
301.11
ų
晶胞参数 a
6.0084
Å
晶胞参数 b
6.9767
Å
晶胞参数 c
7.2758
Å
α 角
96.24
°
β 角
96.30
°
γ 角
91.64
°

组成

元素组成(原子分数)
组成信息
化学式
KHg3P
K
2.00 · 20.0%
Hg
6.00 · 60.0%
P
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1072
eV/atom
形成能
-0.0987
eV/atom
校正后总能量
-16.1766
eV
原始总能量
-16.1766
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3411
eV
费米能级态密度
1.1905
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4338_spg1

分解产物

K2Hg7 K3P7 Hg

计算时间

2021-11-12 22:26:42.801144

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: agm002123045).

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 agm002123045
data_agm002123045
_cell_length_a     6.00839
_cell_length_b     6.97673
_cell_length_c     7.27583
_cell_angle_alpha  96.23514
_cell_angle_beta   96.29921
_cell_angle_gamma  91.63947
_cell_volume       301.10649
_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 0.07027 0.90424 0.91472 1.00000
  K2 K 0.11274 0.44537 0.36176 1.00000
  Hg1 Hg 0.83458 0.97383 0.43834 1.00000
  Hg2 Hg 0.32024 0.95238 0.38446 1.00000
  Hg3 Hg 0.57018 0.20551 0.13202 1.00000
  Hg4 Hg 0.80087 0.34352 0.76332 1.00000
  Hg5 Hg 0.60265 0.65094 0.12359 1.00000
  Hg6 Hg 0.54059 0.70336 0.68910 1.00000
  P1 P 0.20798 0.43441 0.86000 1.00000
  P2 P 0.40361 0.20847 0.73217 1.00000
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