KHgPO4

Alexandria ALEX

Alex-ID: agm085114026 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KHgPO4

Alex-ID

agm085114026

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

234.17

Å³

晶胞参数 a

5.3476

晶胞参数 b

5.5386

晶胞参数 c

8.8881

α 角

90.30

β 角

90.67

γ 角

117.17

组成

元素组成（原子分数）

组成信息

化学式

KHgPO4

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-2.1287

eV/atom

校正后总能量

-83.2134

原始总能量

-77.5951

电子结构

间接带隙

2.2153

直接带隙

2.3106

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_1078_spg63

分解产物

KHgPO4

计算时间

2025-03-02 10:51:21

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: agm085114026).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm085114026
data_agm085114026
_cell_length_a     5.34759
_cell_length_b     5.53862
_cell_length_c     8.88810
_cell_angle_alpha  90.29566
_cell_angle_beta   90.67172
_cell_angle_gamma  117.16989
_cell_volume       234.16972
_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 0.03383 0.01546 0.18151 1.00000
  K2 K 0.03178 0.97081 0.67885 1.00000
  Hg1 Hg 0.37120 0.68769 0.37633 1.00000
  Hg2 Hg 0.73389 0.32243 0.88259 1.00000
  P1 P 0.35816 0.70488 0.95677 1.00000
  P2 P 0.62582 0.29844 0.45852 1.00000
  O1 O 0.22198 0.56330 0.10393 1.00000
  O2 O 0.63300 0.16067 0.60683 1.00000
  O3 O 0.65596 0.73795 0.92850 1.00000
  O4 O 0.86973 0.58406 0.43278 1.00000
  O5 O 0.36300 0.99583 0.95677 1.00000
  O6 O 0.33327 0.31150 0.45179 1.00000
  O7 O 0.15909 0.54154 0.81902 1.00000
  O8 O 0.60928 0.10543 0.32112 1.00000

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